5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid

C15H21N3O3 — CID 83971688

IUPAC5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(C)CC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C15H21N3O3/c1-11(2)9-14(19)18-7-5-17(6-8-18)12-3-4-13(15(20)21)16-10-12/h3-4,10-11H,5-9H2,1-2H3,(H,20,21)
InChIKeyXRFNXZOKPBJOBB-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.47
Rot. Bonds4

About 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid

5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 83971688) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID83971688
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid
SMILESCC(C)CC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C15H21N3O3/c1-11(2)9-14(19)18-7-5-17(6-8-18)12-3-4-13(15(20)21)16-10-12/h3-4,10-11H,5-9H2,1-2H3,(H,20,21)
InChIKeyXRFNXZOKPBJOBB-UHFFFAOYSA-N
XLogP1.47
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078712
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 83971695
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 104638980
5-(4-ethylazepan-1-yl)pyridine-2-carboxylic acid
CID 113321639
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
1-[4-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110869101
1-[5-(4-phenylpiperazin-1-yl)-2-pyridinyl]ethanone
CID 83120198
5-(4-aminopiperidin-1-yl)pyridine-2-carboxylic acid
CID 115760472
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-phenoxyacetamide
CID 17335308
5-(4-ethyl-3-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 113321627
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid (CID 83971688) is 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid is CC(C)CC(=O)N1CCN(c2ccc(C(=O)O)nc2)CC1.
What is the InChIKey of 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is XRFNXZOKPBJOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(2)9-14(19)18-7-5-17(6-8-18)12-3-4-13(15(20)21)16-10-12/h3-4,10-11H,5-9H2,1-2H3,(H,20,21).
What are the key properties of 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid?
5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylbutanoyl)piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 83971688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).