(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

C14H18N2O2 — CID 10263949

IUPAC(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC/C(=N\O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1
InChIInChI=1S/C14H18N2O2/c1-10(15-18)13-8-14(17)16(9-13)11(2)12-6-4-3-5-7-12/h3-7,11,13,18H,8-9H2,1-2H3/b15-10+/t11-,13+/m0/s1
InChIKeyYJKCBFHORDLEAR-OPNFJPCBSA-N
MW246.31 g/mol
LogP2.45
Rot. Bonds3

About (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 10263949) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
PubChem CID10263949
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC/C(=N\O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1
InChIInChI=1S/C14H18N2O2/c1-10(15-18)13-8-14(17)16(9-13)11(2)12-6-4-3-5-7-12/h3-7,11,13,18H,8-9H2,1-2H3/b15-10+/t11-,13+/m0/s1
InChIKeyYJKCBFHORDLEAR-OPNFJPCBSA-N
XLogP2.45
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propan-2-ylpyrrolidin-2-one
CID 59074189
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802
4-(1-fluoroethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 58945362
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
2-methyl-2-[methyl-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119200517
N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
(4R)-1-[(1R)-1-phenylethyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7031821
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
(NZ)-N-[1-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethylidene]hydroxylamine
CID 87377197
N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 10263949) is (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is C/C(=N\O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1.
What is the InChIKey of (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is YJKCBFHORDLEAR-OPNFJPCBSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(15-18)13-8-14(17)16(9-13)11(2)12-6-4-3-5-7-12/h3-7,11,13,18H,8-9H2,1-2H3/b15-10+/t11-,13+/m0/s1.
What are the key properties of (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
(4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 10263949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).