methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate

C16H15ClN2O3 — CID 34259420

IUPACmethyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](Nc1ccccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C16H15ClN2O3/c1-22-16(21)19-15(14(20)11-7-3-2-4-8-11)18-13-10-6-5-9-12(13)17/h2-10,15,18H,1H3,(H,19,21)/t15-/m0/s1
InChIKeyAIXANSLGJSNSMH-HNNXBMFYSA-N
MW318.76 g/mol
LogP3.32
Rot. Bonds5

About methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate

methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate (PubChem CID 34259420) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate
PubChem CID34259420
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Namemethyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](Nc1ccccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C16H15ClN2O3/c1-22-16(21)19-15(14(20)11-7-3-2-4-8-11)18-13-10-6-5-9-12(13)17/h2-10,15,18H,1H3,(H,19,21)/t15-/m0/s1
InChIKeyAIXANSLGJSNSMH-HNNXBMFYSA-N
XLogP3.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(2-fluoroanilino)-2-oxo-2-phenylethyl]carbamate
CID 4084181
methyl N-[(1S)-1-anilino-2-oxo-2-phenylethyl]carbamate
CID 7085514
N-[(1S)-1-(2-methoxyanilino)-2-oxo-2-phenylethyl]benzamide
CID 1085147
N-[1-(2-methoxyanilino)-2-oxo-2-phenylethyl]benzamide
CID 3154287
methyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 766450
N-[(1S)-1-(2-methylanilino)-2-oxo-2-phenylethyl]benzamide
CID 765686
methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 164938680
4-chloro-N-[(1R)-1-(2-fluoroanilino)-2-oxo-2-phenylethyl]benzamide
CID 978938
ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate
CID 45155644
(2S)-2-chloro-N-(2-chlorophenyl)-3-oxo-3-phenylpropanamide
CID 836187
2-(2-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60991114
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate (CID 34259420) is methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate is COC(=O)N[C@H](Nc1ccccc1Cl)C(=O)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate?
The InChIKey is AIXANSLGJSNSMH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-22-16(21)19-15(14(20)11-7-3-2-4-8-11)18-13-10-6-5-9-12(13)17/h2-10,15,18H,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate?
methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate has a molecular weight of 318.76 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate is sourced from PubChem (CID 34259420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).