1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid

C9H14ClNO3 — CID 147481828

IUPAC1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(Cl)[C@H](C)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C9H14ClNO3/c1-5(10)6(2)11-4-7(9(13)14)3-8(11)12/h5-7H,3-4H2,1-2H3,(H,13,14)/t5?,6-,7?/m0/s1
InChIKeyFDUMPWLYLQZEDZ-HUDPQJTASA-N
MW219.67 g/mol
LogP0.94
Rot. Bonds3

About 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid

1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 147481828) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID147481828
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(Cl)[C@H](C)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C9H14ClNO3/c1-5(10)6(2)11-4-7(9(13)14)3-8(11)12/h5-7H,3-4H2,1-2H3,(H,13,14)/t5?,6-,7?/m0/s1
InChIKeyFDUMPWLYLQZEDZ-HUDPQJTASA-N
XLogP0.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid
CID 4777950
1-(2-methylpentan-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 61469101
5-oxo-1-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 168690183
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
1-(1-carboxybutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690197
1-[(2S)-1-hydroxybutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690219
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 112551738
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propan-2-ylpyrrolidin-2-one
CID 59074189
1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82123538
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 43355333

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 147481828) is 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid is CC(Cl)[C@H](C)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FDUMPWLYLQZEDZ-HUDPQJTASA-N. The full InChI is InChI=1S/C9H14ClNO3/c1-5(10)6(2)11-4-7(9(13)14)3-8(11)12/h5-7H,3-4H2,1-2H3,(H,13,14)/t5?,6-,7?/m0/s1.
What are the key properties of 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 219.67 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-chlorobutan-2-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 147481828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).