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Carbamic acid,N-[(1S)-3-oxo-1-phenylpropyl]-, 1,1-dimethylethyl ester (135865-78-0)

Identification
Name:Carbamic acid,N-[(1S)-3-oxo-1-phenylpropyl]-, 1,1-dimethylethyl ester
Synonyms:Carbamicacid, (3-oxo-1-phenylpropyl)-, 1,1-dimethylethyl ester, (S)-;Carbamic acid,[(1S)-3-oxo-1-phenylpropyl]-, 1,1-dimethylethyl ester (9CI);(S)-(3-Oxo-1-phenylpropyl)carbamic acid tert-butyl ester;(S)-3-Phenyl-3-Boc-aminopropionaldehyde;(S)-tert-Butyl(3-oxo-1-phenylpropyl)carbamate;tert-Butyl (1S)-3-oxo-1-phenylpropylcarbamate;
CAS:135865-78-0
Molecular Formula: C14H19NO3
Molecular Weight: 249.31
InChI: InChI=1/C14H19NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1
Molecular Structure: (C14H19NO3) Carbamicacid, (3-oxo-1-phenylpropyl)-, 1,1-dimethylethyl ester, (S)-;Carbamic acid,[(1S)-3-oxo-1-phe...
Properties
Flash Point: 371.9 °C at 760 mmHg
Boiling Point: 371.9 °C at 760 mmHg
Density:1.075 g/cm3
Refractive index:1.508
Specification:

The systematic name of (S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate is tert-Butyl [(1S)-3-oxo-1-phenylpropyl]carbamate. With the CAS registry number 135865-78-0, it is also named as Carbamic acid,N-[(1S)-3-oxo-1-phenylpropyl]-, 1,1-dimethylethyl ester. In addition, its molecular formula is C14H19NO3 and its molecular weight is 249.31. Besides, this chemical is an intermediate used in the preparation of spirotropane compounds which are used as modulators of CCR5 chemokine receptors.

The other characteristics of (S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate can be summarized as: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 4; (4)H bond donors: 1; (5)Freely Rotating Bonds: 6; (6)Polar Surface Area: 46.61 Å2; (7)Index of Refraction: 1.508; (8)Molar Refractivity: 69.12 cm3; (9)Molar Volume: 231.7 cm3; (10)Polarizability: 27.4×10-24cm3; (11)Surface Tension: 38.6 dyne/cm; (12)Density: 1.075 g/cm3; (13)Flash Point: 178.7 °C; (14)Enthalpy of Vaporization: 61.9 kJ/mol; (15)Boiling Point: 371.9 °C at 760 mmHg; (16)Vapour Pressure: 9.96E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC(C)(C)C)N[C@H](c1ccccc1)CC=O
(2)InChI:InChI=1/C14H19NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1
(3)InChIKey:ZGPCDZZHEWGTEU-LBPRGKRZBF
(4)Std. InChI:InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1
(5)Std. InChIKey:ZGPCDZZHEWGTEU-LBPRGKRZSA-N

Flash Point: 371.9 °C at 760 mmHg
Usage:An intermediate used in the preparation of spirotropane compounds which are used as modulators of CCR5 chemokine receptors
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