1-benzyl-2-oxopyrrolidine-3-carboxylic acid

C12H13NO3 — CID 22560210

IUPAC1-benzyl-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H13NO3/c14-11-10(12(15)16)6-7-13(11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKeyXRKSEEMBEXHDLZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.12
Rot. Bonds3

About 1-benzyl-2-oxopyrrolidine-3-carboxylic acid

1-benzyl-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 22560210) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-benzyl-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-oxopyrrolidine-3-carboxylic acid
PubChem CID22560210
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-benzyl-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H13NO3/c14-11-10(12(15)16)6-7-13(11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKeyXRKSEEMBEXHDLZ-UHFFFAOYSA-N
XLogP1.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
Ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219271
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-Benzyl-4-hydroxypyrrolidin-2-one
CID 9920606
1-[2-(4-Methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 4121251

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-2-oxopyrrolidine-3-carboxylic acid (CID 22560210) is 1-benzyl-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XRKSEEMBEXHDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-10(12(15)16)6-7-13(11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16).
What are the key properties of 1-benzyl-2-oxopyrrolidine-3-carboxylic acid?
1-benzyl-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22560210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).