(3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C21H23N3O2 — CID 95275334

IUPAC(3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@@H](C(=O)NN=C(c2ccccc2)c2ccccc2)CC1=O
InChIInChI=1S/C21H23N3O2/c1-15(2)24-14-18(13-19(24)25)21(26)23-22-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyOACYUYLFWYCRAC-SFHVURJKSA-N
MW349.43 g/mol
LogP2.81
Rot. Bonds5

About (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

(3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 95275334) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID95275334
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@@H](C(=O)NN=C(c2ccccc2)c2ccccc2)CC1=O
InChIInChI=1S/C21H23N3O2/c1-15(2)24-14-18(13-19(24)25)21(26)23-22-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyOACYUYLFWYCRAC-SFHVURJKSA-N
XLogP2.81
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-benzhydryl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400697
N-(2-hydroxy-2-phenylethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 43427845
4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177
(4R)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626221
(4S)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626219
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 43355333
(3S)-N-(4-acetylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 1248305
(3R)-N-(2-carbamoylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401166
phenyl N-[2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]ethyl]carbamate
CID 108572395
N-[2-(benzenesulfonamido)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572384
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 43170550
(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124682952

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 95275334) is (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1C[C@@H](C(=O)NN=C(c2ccccc2)c2ccccc2)CC1=O.
What is the InChIKey of (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is OACYUYLFWYCRAC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15(2)24-14-18(13-19(24)25)21(26)23-22-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
(3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(benzhydrylideneamino)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 95275334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).