2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid

C22H25ClN2O4 — CID 124984796

IUPAC2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESCCCCC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H25ClN2O4/c1-2-3-6-21(26)25-13-4-5-20(25)18-12-11-17(22(27)28)19(24-18)14-29-16-9-7-15(23)8-10-16/h7-12,20H,2-6,13-14H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyNNIDUQWUFKSZPN-HXUWFJFHSA-N
MW416.91 g/mol
LogP4.87
Rot. Bonds8

About 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid

2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid (PubChem CID 124984796) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
PubChem CID124984796
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESCCCCC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H25ClN2O4/c1-2-3-6-21(26)25-13-4-5-20(25)18-12-11-17(22(27)28)19(24-18)14-29-16-9-7-15(23)8-10-16/h7-12,20H,2-6,13-14H2,1H3,(H,27,28)/t20-/m1/s1
InChIKeyNNIDUQWUFKSZPN-HXUWFJFHSA-N
XLogP4.87
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162741
2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 129456548
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125020957
2-[2-(4-fluorophenyl)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 124961750
2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110166565
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 125024140
6-[(2R)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-2-[(2-chlorophenoxy)methyl]pyridine-3-carboxylic acid
CID 125022445
6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 110162010
2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 132779513
4-[(2-chlorophenoxy)methyl]-2-[(2S)-1-pentanoylpyrrolidin-2-yl]-1,3-thiazole-5-carboxylic acid
CID 124982438
6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125022134
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid (CID 124984796) is 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid is CCCCC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is NNIDUQWUFKSZPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-2-3-6-21(26)25-13-4-5-20(25)18-12-11-17(22(27)28)19(24-18)14-29-16-9-7-15(23)8-10-16/h7-12,20H,2-6,13-14H2,1H3,(H,27,28)/t20-/m1/s1.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid?
2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 416.91 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 124984796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).