benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate

C17H16ClNO3 — CID 54159732

IUPACbenzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C=O)N(C(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3/c1-13(11-20)19(16-9-7-15(18)8-10-16)17(21)22-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3/t13-/m0/s1
InChIKeyYGOQZZZUMZJEJW-ZDUSSCGKSA-N
MW317.77 g/mol
LogP4.07
Rot. Bonds5

About benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate

benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate (PubChem CID 54159732) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
PubChem CID54159732
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namebenzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C=O)N(C(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3/c1-13(11-20)19(16-9-7-15(18)8-10-16)17(21)22-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3/t13-/m0/s1
InChIKeyYGOQZZZUMZJEJW-ZDUSSCGKSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
CID 60825920
benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate
CID 15339251
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
(2R)-2-amino-5-oxo-5-[[(2R)-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]pentanoic acid
CID 18598820
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
CID 57250956
benzyl N,N-dimethylcarbamate
CID 12963450
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
CID 173256765

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate (CID 54159732) is benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate is C[C@@H](C=O)N(C(=O)OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate?
The InChIKey is YGOQZZZUMZJEJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-13(11-20)19(16-9-7-15(18)8-10-16)17(21)22-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3/t13-/m0/s1.
What are the key properties of benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate?
benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate has a molecular weight of 317.77 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54159732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).