benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate

C18H17N3O3 — CID 73006787

IUPACbenzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
SMILESN#CCNC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O3/c19-11-12-20-17(22)16(15-9-5-2-6-10-15)21-18(23)24-13-14-7-3-1-4-8-14/h1-10,16H,12-13H2,(H,20,22)(H,21,23)
InChIKeyINDFSDFXZLRPHJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.29
Rot. Bonds6

About benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate

benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate (PubChem CID 73006787) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
PubChem CID73006787
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namebenzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
SMILESN#CCNC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O3/c19-11-12-20-17(22)16(15-9-5-2-6-10-15)21-18(23)24-13-14-7-3-1-4-8-14/h1-10,16H,12-13H2,(H,20,22)(H,21,23)
InChIKeyINDFSDFXZLRPHJ-UHFFFAOYSA-N
XLogP2.29
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
ethyl (1E)-N-hydroxy-2-phenyl-2-(phenylmethoxycarbonylamino)ethanimidate
CID 101141605
benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate
CID 86596338
benzyl N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 57453277
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate (CID 73006787) is benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate is N#CCNC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate?
The InChIKey is INDFSDFXZLRPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-11-12-20-17(22)16(15-9-5-2-6-10-15)21-18(23)24-13-14-7-3-1-4-8-14/h1-10,16H,12-13H2,(H,20,22)(H,21,23).
What are the key properties of benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate?
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate has a molecular weight of 323.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 73006787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).