benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate

C16H16BrNO2 — CID 130164899

IUPACbenzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H16BrNO2/c1-12(14-9-5-6-10-15(14)17)18-16(19)20-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyZRIUUXYABLAHHQ-LBPRGKRZSA-N
MW334.21 g/mol
LogP4.44
Rot. Bonds4

About benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate

benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate (PubChem CID 130164899) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
PubChem CID130164899
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Namebenzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H16BrNO2/c1-12(14-9-5-6-10-15(14)17)18-16(19)20-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyZRIUUXYABLAHHQ-LBPRGKRZSA-N
XLogP4.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
CID 22120599
2-amino-N-[(1S)-1-(2-bromophenyl)ethyl]butanamide
CID 81397158
5-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]furan-2-carboxylic acid
CID 11701995
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
2-amino-N-[1-(2-bromophenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983408
2-amino-N-[1-(2-bromophenyl)ethyl]pentanamide;hydrochloride
CID 119269427
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate (CID 130164899) is benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate is C[C@H](NC(=O)OCc1ccccc1)c1ccccc1Br.
What is the InChIKey of benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate?
The InChIKey is ZRIUUXYABLAHHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-12(14-9-5-6-10-15(14)17)18-16(19)20-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate?
benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate has a molecular weight of 334.21 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate is sourced from PubChem (CID 130164899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).