benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate

C17H16BrNO3 — CID 139886120

IUPACbenzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C17H16BrNO3/c1-12(16(20)14-8-5-9-15(18)10-14)19-17(21)22-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyVSQJUMALRHBHEF-LBPRGKRZSA-N
MW362.22 g/mol
LogP3.95
Rot. Bonds5

About benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 139886120) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID139886120
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Namebenzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C17H16BrNO3/c1-12(16(20)14-8-5-9-15(18)10-14)19-17(21)22-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyVSQJUMALRHBHEF-LBPRGKRZSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
benzyl N-(1-oxo-1-pyridin-3-ylpropan-2-yl)carbamate
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ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(3-oxobutan-2-yl)carbamate
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benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate
CID 39958923
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 73023394
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate (CID 139886120) is benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)c1cccc(Br)c1.
What is the InChIKey of benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is VSQJUMALRHBHEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-12(16(20)14-8-5-9-15(18)10-14)19-17(21)22-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 362.22 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139886120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).