2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride

C12H12ClF2NO3 — CID 156632480

IUPAC2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride
SMILESCl.O=C(O)C(=O)C1C[C@@H](c2cc(F)cc(F)c2)CN1
InChIInChI=1S/C12H11F2NO3.ClH/c13-8-1-6(2-9(14)4-8)7-3-10(15-5-7)11(16)12(17)18;/h1-2,4,7,10,15H,3,5H2,(H,17,18);1H/t7-,10?;/m1./s1
InChIKeyKOWDLEIHFSQFBS-OBENABSUSA-N
MW291.68 g/mol
LogP1.49
Rot. Bonds3

About 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride

2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride (PubChem CID 156632480) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride
PubChem CID156632480
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride
SMILESCl.O=C(O)C(=O)C1C[C@@H](c2cc(F)cc(F)c2)CN1
InChIInChI=1S/C12H11F2NO3.ClH/c13-8-1-6(2-9(14)4-8)7-3-10(15-5-7)11(16)12(17)18;/h1-2,4,7,10,15H,3,5H2,(H,17,18);1H/t7-,10?;/m1./s1
InChIKeyKOWDLEIHFSQFBS-OBENABSUSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-(3-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 173047292
(2R,4S)-4-phenylpyrrolidine-2-carboxylic acid
CID 56845333
(2S)-4-phenylpyrrolidine-2-carboxamide
CID 171062215
4-(3-fluoro-5-methylphenyl)-N-methylpiperidine-2-carboxamide
CID 79689814
3-(3,5-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 106534590
3-(3,5-difluorophenyl)-5-methylpiperidine
CID 115375231
[4-(3,5-difluorophenyl)piperidin-2-yl]methanol
CID 117000557
methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
CID 14102971
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 92978343
[(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 71014519
ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 153349946
methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate
CID 96530452

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride?
The IUPAC name of 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride (CID 156632480) is 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride.
What is the SMILES notation for 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride?
The canonical SMILES for 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride is Cl.O=C(O)C(=O)C1C[C@@H](c2cc(F)cc(F)c2)CN1.
What is the InChIKey of 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride?
The InChIKey is KOWDLEIHFSQFBS-OBENABSUSA-N. The full InChI is InChI=1S/C12H11F2NO3.ClH/c13-8-1-6(2-9(14)4-8)7-3-10(15-5-7)11(16)12(17)18;/h1-2,4,7,10,15H,3,5H2,(H,17,18);1H/t7-,10?;/m1./s1.
What are the key properties of 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride?
2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride has a molecular weight of 291.68 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-oxoacetic acid;hydrochloride is sourced from PubChem (CID 156632480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).