4-benzyl-5-oxopyrrolidine-2-carboxylic acid

C12H13NO3 — CID 14504092

IUPAC4-benzyl-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C1NC(C(=O)O)CC1Cc1ccccc1
InChIInChI=1S/C12H13NO3/c14-11-9(7-10(13-11)12(15)16)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)(H,15,16)
InChIKeyDGNSLDZLZFBUQI-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.82
Rot. Bonds3

About 4-benzyl-5-oxopyrrolidine-2-carboxylic acid

4-benzyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 14504092) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-benzyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID14504092
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-benzyl-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C1NC(C(=O)O)CC1Cc1ccccc1
InChIInChI=1S/C12H13NO3/c14-11-9(7-10(13-11)12(15)16)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)(H,15,16)
InChIKeyDGNSLDZLZFBUQI-UHFFFAOYSA-N
XLogP0.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 14504091
(2S,4S)-4-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 70097060
(2S,4S)-4-(dibenzylamino)-5-oxopyrrolidine-2-carboxylic acid
CID 23631625
(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
CID 25323506
3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 85436082
5-oxo-4-(pyridin-1-ium-1-ylmethyl)pyrrolidine-2-carboxylic acid
CID 89089315
(2R,4S)-5-oxo-4-phenylpyrrolidine-2-carboxylic acid
CID 96839973
(2S,4S)-5-oxo-4-phenylpyrrolidine-2-carboxylic acid
CID 96839975
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one
CID 11830950
(2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid
CID 102273253
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzyl-5-oxopyrrolidine-2-carboxylic acid (CID 14504092) is 4-benzyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzyl-5-oxopyrrolidine-2-carboxylic acid is O=C1NC(C(=O)O)CC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is DGNSLDZLZFBUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-9(7-10(13-11)12(15)16)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 4-benzyl-5-oxopyrrolidine-2-carboxylic acid?
4-benzyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14504092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).