1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid

C16H18N2O4 — CID 124700427

IUPAC1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)[C@@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C16H18N2O4/c19-13-8-12(14(20)17-16(6-7-16)15(21)22)10-18(13)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,20)(H,21,22)/t12-/m1/s1
InChIKeyKMLLBZKIIZWLER-GFCCVEGCSA-N
MW302.33 g/mol
LogP0.77
Rot. Bonds5

About 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 124700427) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID124700427
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)[C@@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C16H18N2O4/c19-13-8-12(14(20)17-16(6-7-16)15(21)22)10-18(13)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,20)(H,21,22)/t12-/m1/s1
InChIKeyKMLLBZKIIZWLER-GFCCVEGCSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124700078
1-benzyl-N-[3-(methylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 119431391
(3S)-1-benzyl-N-[(2R)-butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 34269419
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
1-benzyl-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 4827205
1-[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 43169394
(3R)-1-benzyl-5-oxo-N-(2-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 40625044
(3S)-N-(1-carbamoylcycloheptyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97275885
(3R)-1-benzyl-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide
CID 124617392
methyl 2-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-2-methylpropanoate
CID 43074328
1-[(4-chlorophenyl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113183699
2-benzyl-3-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 119233557

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 124700427) is 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)[C@@H]1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is KMLLBZKIIZWLER-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-13-8-12(14(20)17-16(6-7-16)15(21)22)10-18(13)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,20)(H,21,22)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124700427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).