benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate

C23H22N2O4 — CID 86596338

IUPACbenzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate
SMILESCOc1ccc(C(=NO)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O4/c1-28-20-14-12-19(13-15-20)22(25-27)21(18-10-6-3-7-11-18)24-23(26)29-16-17-8-4-2-5-9-17/h2-15,21,27H,16H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyYWZBNDMKJUDAQV-NRFANRHFSA-N
MW390.44 g/mol
LogP4.54
Rot. Bonds7

About benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate

benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate (PubChem CID 86596338) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate
PubChem CID86596338
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namebenzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate
SMILESCOc1ccc(C(=NO)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22N2O4/c1-28-20-14-12-19(13-15-20)22(25-27)21(18-10-6-3-7-11-18)24-23(26)29-16-17-8-4-2-5-9-17/h2-15,21,27H,16H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyYWZBNDMKJUDAQV-NRFANRHFSA-N
XLogP4.54
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1E)-N-hydroxy-2-phenyl-2-(phenylmethoxycarbonylamino)ethanimidate
CID 101141605
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
ethyl 2-[methyl-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 141172480
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate (CID 86596338) is benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate is COc1ccc(C(=NO)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate?
The InChIKey is YWZBNDMKJUDAQV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-28-20-14-12-19(13-15-20)22(25-27)21(18-10-6-3-7-11-18)24-23(26)29-16-17-8-4-2-5-9-17/h2-15,21,27H,16H2,1H3,(H,24,26)/t21-/m0/s1.
What are the key properties of benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate?
benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate has a molecular weight of 390.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate is sourced from PubChem (CID 86596338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).