2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid

C14H14F2N2O4 — CID 155268776

IUPAC2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
SMILESC[C@H]1[C@@H](C(=O)Nc2ccc(F)c(F)c2)CCN1C(=O)C(=O)O
InChIInChI=1S/C14H14F2N2O4/c1-7-9(4-5-18(7)13(20)14(21)22)12(19)17-8-2-3-10(15)11(16)6-8/h2-3,6-7,9H,4-5H2,1H3,(H,17,19)(H,21,22)/t7-,9-/m0/s1
InChIKeyFFFQBARCPGBFNM-CBAPKCEASA-N
MW312.27 g/mol
LogP1.22
Rot. Bonds2

About 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid

2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid (PubChem CID 155268776) has the molecular formula C14H14F2N2O4 and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
PubChem CID155268776
Molecular FormulaC14H14F2N2O4
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid
SMILESC[C@H]1[C@@H](C(=O)Nc2ccc(F)c(F)c2)CCN1C(=O)C(=O)O
InChIInChI=1S/C14H14F2N2O4/c1-7-9(4-5-18(7)13(20)14(21)22)12(19)17-8-2-3-10(15)11(16)6-8/h2-3,6-7,9H,4-5H2,1H3,(H,17,19)(H,21,22)/t7-,9-/m0/s1
InChIKeyFFFQBARCPGBFNM-CBAPKCEASA-N
XLogP1.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.22
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

(2S,3S)-N-(3,4-difluorophenyl)-2-methylpyrrolidine-3-carboxamide;hydrochloride
CID 163269820
tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155277076
N-(3,4-difluorophenyl)-1-methylpiperidine-3-carboxamide
CID 110865367
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
1-N-(3,4-difluorophenyl)-2-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109142798
(2S,3R)-N-(3-chloro-4,5-difluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxamide
CID 122513391
1-N-tert-butyl-2-N-(3,4-difluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109139691
(2S,3S)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]-N-(4-fluoro-3-methylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 163269761
N-(3-chloro-2,4-difluorophenyl)-2-methyl-1-oxamoylpiperidine-3-carboxamide
CID 129209002
N-(3,4-difluorophenyl)-2-methylpiperidine-4-carboxamide
CID 106738606
N-(3,4-difluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31786532
1-[(3-fluorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79363795

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid (CID 155268776) is 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid is C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(F)c2)CCN1C(=O)C(=O)O.
What is the InChIKey of 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid?
The InChIKey is FFFQBARCPGBFNM-CBAPKCEASA-N. The full InChI is InChI=1S/C14H14F2N2O4/c1-7-9(4-5-18(7)13(20)14(21)22)12(19)17-8-2-3-10(15)11(16)6-8/h2-3,6-7,9H,4-5H2,1H3,(H,17,19)(H,21,22)/t7-,9-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid?
2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid has a molecular weight of 312.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-[(3,4-difluorophenyl)carbamoyl]-2-methylpyrrolidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 155268776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).