5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H25FN2O3 — CID 19709645

IUPAC5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCN(C(=O)C2CC(C(=O)O)C(c3ccccc3F)N2)C1
InChIInChI=1S/C19H25FN2O3/c1-19(2)8-5-9-22(11-19)17(23)15-10-13(18(24)25)16(21-15)12-6-3-4-7-14(12)20/h3-4,6-7,13,15-16,21H,5,8-11H2,1-2H3,(H,24,25)
InChIKeyXEYLTZUNKWWNFK-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.58
Rot. Bonds3

About 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid

5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 19709645) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID19709645
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCN(C(=O)C2CC(C(=O)O)C(c3ccccc3F)N2)C1
InChIInChI=1S/C19H25FN2O3/c1-19(2)8-5-9-22(11-19)17(23)15-10-13(18(24)25)16(21-15)12-6-3-4-7-14(12)20/h3-4,6-7,13,15-16,21H,5,8-11H2,1-2H3,(H,24,25)
InChIKeyXEYLTZUNKWWNFK-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-((1-(((R)-1-phenylethyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11652860
(4S)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 165139180
(4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 169551258
2-((1-(((R)-1-benzylpyrrolidin-3-yl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11661034
2-[1-[2-(4-Benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 78225286
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)-2-propanamine (1:1)
CID 3042468
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, compd. with N-ethylethanamine (1:1)
CID 3042469
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-tert-butylcyclohexyl)propanoic acid
CID 44376265
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-methylcyclohexyl)propanoic acid
CID 44376266
(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56740927
(2S*,4S*,5R*)-5-(2-fluorophenyl)-4-{[(3-hydroxypropyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid
CID 56746646
(2S*,4S*,5R*)-5-(2-fluorophenyl)-4-[({[1-(hydroxymethyl)cyclopentyl]methyl}amino)carbonyl]-1-methylpyrrolidine-2-carboxylic acid
CID 56746716

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 19709645) is 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid is CC1(C)CCCN(C(=O)C2CC(C(=O)O)C(c3ccccc3F)N2)C1.
What is the InChIKey of 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XEYLTZUNKWWNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-19(2)8-5-9-22(11-19)17(23)15-10-13(18(24)25)16(21-15)12-6-3-4-7-14(12)20/h3-4,6-7,13,15-16,21H,5,8-11H2,1-2H3,(H,24,25).
What are the key properties of 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid?
5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 19709645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).