6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid

C24H30N2O3 — CID 125022134

IUPAC6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(CCCc2ccccc2)n1
InChIInChI=1S/C24H30N2O3/c1-17(2)16-23(27)26-15-7-12-22(26)21-14-13-19(24(28)29)20(25-21)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,13-14,17,22H,6-7,10-12,15-16H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyYOMIKJQYLTZTRM-JOCHJYFZSA-N
MW394.52 g/mol
LogP4.66
Rot. Bonds8

About 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid

6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid (PubChem CID 125022134) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
PubChem CID125022134
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(CCCc2ccccc2)n1
InChIInChI=1S/C24H30N2O3/c1-17(2)16-23(27)26-15-7-12-22(26)21-14-13-19(24(28)29)20(25-21)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,13-14,17,22H,6-7,10-12,15-16H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyYOMIKJQYLTZTRM-JOCHJYFZSA-N
XLogP4.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 110162010
2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162021
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125020957
6-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 129455743
2-[2-(4-fluorophenyl)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 124961750
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162741
4-methyl-2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630357
4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831940
4-methyl-2-[1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261581
2-[2-(4-fluorophenyl)ethyl]-6-[(2S)-1-(3-phenylpropylsulfonyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 129454525
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 125024140

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid (CID 125022134) is 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid is CC(C)CC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(CCCc2ccccc2)n1.
What is the InChIKey of 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
The InChIKey is YOMIKJQYLTZTRM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17(2)16-23(27)26-15-7-12-22(26)21-14-13-19(24(28)29)20(25-21)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,13-14,17,22H,6-7,10-12,15-16H2,1-2H3,(H,28,29)/t22-/m1/s1.
What are the key properties of 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?
6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid has a molecular weight of 394.52 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 125022134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).