2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide

C21H22N4O3 — CID 166850913

IUPAC2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide
SMILESO=C(NC1CC1)C(=O)C1CN(Cc2ncccn2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H22N4O3/c26-19(20(27)24-15-7-8-15)17-12-25(13-18-22-9-4-10-23-18)21(28)16(17)11-14-5-2-1-3-6-14/h1-6,9-10,15-17H,7-8,11-13H2,(H,24,27)/t16-,17?/m1/s1
InChIKeyLBJQDTGZOAPROU-TZHYSIJRSA-N
MW378.43 g/mol
LogP1.14
Rot. Bonds7

About 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide

2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 166850913) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide
PubChem CID166850913
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide
SMILESO=C(NC1CC1)C(=O)C1CN(Cc2ncccn2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H22N4O3/c26-19(20(27)24-15-7-8-15)17-12-25(13-18-22-9-4-10-23-18)21(28)16(17)11-14-5-2-1-3-6-14/h1-6,9-10,15-17H,7-8,11-13H2,(H,24,27)/t16-,17?/m1/s1
InChIKeyLBJQDTGZOAPROU-TZHYSIJRSA-N
XLogP1.14
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-oxo-1-(pyrimidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 138523415
2-[(3S,4S)-4-benzyl-1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]-N-(2-methylpropyl)-2-oxoacetamide
CID 154608665
2-(1-benzyl-5-oxopyrrolidin-2-yl)-N-cyclopropyl-2-oxoacetamide
CID 139335074
2-[(3R,4R)-4-benzyl-5-oxo-1-pyrazin-2-ylpyrrolidin-3-yl]-2-oxoacetic acid
CID 138523406
4-benzyl-1-(oxan-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 138523452
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-cyclobutyl-2-oxoacetamide
CID 134349466
(3R,4R)-4-benzyl-5-oxopyrrolidine-1,3-dicarboxylic acid
CID 138523447
N-cyclopropyl-2-phenylacetamide
CID 5175687
2-(2-benzylsulfonylhydrazinyl)-N-cyclopropyl-2-oxoacetamide
CID 8841275
N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 134396793
2-[(2R,3S)-1-benzyl-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-N-cyclopropyl-2-oxoacetamide
CID 134349725
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide?
The IUPAC name of 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide (CID 166850913) is 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide.
What is the SMILES notation for 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide?
The canonical SMILES for 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide is O=C(NC1CC1)C(=O)C1CN(Cc2ncccn2)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide?
The InChIKey is LBJQDTGZOAPROU-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-19(20(27)24-15-7-8-15)17-12-25(13-18-22-9-4-10-23-18)21(28)16(17)11-14-5-2-1-3-6-14/h1-6,9-10,15-17H,7-8,11-13H2,(H,24,27)/t16-,17?/m1/s1.
What are the key properties of 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide?
2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide has a molecular weight of 378.43 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-benzyl-5-oxo-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 166850913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).