4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C9H13F2NO4 — CID 129498929

IUPAC4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC(F)(F)C[C@@H]1CO
InChIInChI=1S/C9H13F2NO4/c10-9(11)3-6(4-13)12(5-9)7(14)1-2-8(15)16/h6,13H,1-5H2,(H,15,16)/t6-/m1/s1
InChIKeyITNQPYVXNRLSML-ZCFIWIBFSA-N
MW237.20 g/mol
LogP0.08
Rot. Bonds4

About 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 129498929) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID129498929
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Name4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC(F)(F)C[C@@H]1CO
InChIInChI=1S/C9H13F2NO4/c10-9(11)3-6(4-13)12(5-9)7(14)1-2-8(15)16/h6,13H,1-5H2,(H,15,16)/t6-/m1/s1
InChIKeyITNQPYVXNRLSML-ZCFIWIBFSA-N
XLogP0.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic 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

3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 129496381
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 147076228
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
1-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790405
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 121204077
[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 129499909
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
(4,4-difluoro-1-methylpyrrolidin-2-yl)methanol;tungsten
CID 170766869
4-(6,6-difluoro-4-azaspiro[2.4]heptan-4-yl)-4-oxobutanoic acid
CID 169106218
3-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 154220517
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 129498929) is 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CC(F)(F)C[C@@H]1CO.
What is the InChIKey of 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is ITNQPYVXNRLSML-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13F2NO4/c10-9(11)3-6(4-13)12(5-9)7(14)1-2-8(15)16/h6,13H,1-5H2,(H,15,16)/t6-/m1/s1.
What are the key properties of 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 237.20 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 129498929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).