5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid

C16H15ClN2O3 — CID 12640229

IUPAC5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid
SMILESCCC(=O)N(Cc1cccc(Cl)c1)c1ccc(C(=O)O)nc1
InChIInChI=1S/C16H15ClN2O3/c1-2-15(20)19(10-11-4-3-5-12(17)8-11)13-6-7-14(16(21)22)18-9-13/h3-9H,2,10H2,1H3,(H,21,22)
InChIKeyRYSFVEXMNHSSPP-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.38
Rot. Bonds5

About 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid

5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid (PubChem CID 12640229) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid
PubChem CID12640229
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid
SMILESCCC(=O)N(Cc1cccc(Cl)c1)c1ccc(C(=O)O)nc1
InChIInChI=1S/C16H15ClN2O3/c1-2-15(20)19(10-11-4-3-5-12(17)8-11)13-6-7-14(16(21)22)18-9-13/h3-9H,2,10H2,1H3,(H,21,22)
InChIKeyRYSFVEXMNHSSPP-UHFFFAOYSA-N
XLogP3.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid (CID 12640229) is 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid is CCC(=O)N(Cc1cccc(Cl)c1)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid?
The InChIKey is RYSFVEXMNHSSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-2-15(20)19(10-11-4-3-5-12(17)8-11)13-6-7-14(16(21)22)18-9-13/h3-9H,2,10H2,1H3,(H,21,22).
What are the key properties of 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid?
5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid has a molecular weight of 318.76 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl-propanoylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 12640229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).