2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid

C15H19NO3 — CID 82159942

IUPAC2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)C(CC(=O)N1CCCC1)Cc1ccccc1
InChIInChI=1S/C15H19NO3/c17-14(16-8-4-5-9-16)11-13(15(18)19)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,18,19)
InChIKeyMUBDOJHTJFYROP-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.94
Rot. Bonds5

About 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid

2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 82159942) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid
PubChem CID82159942
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)C(CC(=O)N1CCCC1)Cc1ccccc1
InChIInChI=1S/C15H19NO3/c17-14(16-8-4-5-9-16)11-13(15(18)19)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,18,19)
InChIKeyMUBDOJHTJFYROP-UHFFFAOYSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Mitiglinide
CID 121891
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
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CID 2836868
1-(2-Phenylacetyl)piperidine-4-carboxylic acid
CID 280747
1-(3-Phenylpropanoyl)piperidine-4-carboxylic acid
CID 2813193
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650
(2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369489
7-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 9820333
3-Benzyl-N-carboxymethyl-succinamic acid
CID 20142118
N-succinyl-l-phenylalanine
CID 4290942
2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid
CID 3047758

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid (CID 82159942) is 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid is O=C(O)C(CC(=O)N1CCCC1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is MUBDOJHTJFYROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-14(16-8-4-5-9-16)11-13(15(18)19)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,18,19).
What are the key properties of 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid?
2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-oxo-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 82159942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).