5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid

C17H23N3O4 — CID 120515700

IUPAC5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESCC(C)C(=O)NCC1CCCN(C(=O)c2ccc(C(=O)O)nc2)C1
InChIInChI=1S/C17H23N3O4/c1-11(2)15(21)19-8-12-4-3-7-20(10-12)16(22)13-5-6-14(17(23)24)18-9-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyZAOLCXHDMDSHQV-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.40
Rot. Bonds5

About 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid

5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 120515700) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID120515700
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESCC(C)C(=O)NCC1CCCN(C(=O)c2ccc(C(=O)O)nc2)C1
InChIInChI=1S/C17H23N3O4/c1-11(2)15(21)19-8-12-4-3-7-20(10-12)16(22)13-5-6-14(17(23)24)18-9-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyZAOLCXHDMDSHQV-UHFFFAOYSA-N
XLogP1.40
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183250
N-[[(3S)-1-(3-ethoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95151002
N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95297629
2-methyl-N-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propanamide
CID 119397639
5-[3-(methylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 103197596
3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183245
[1-(6-fluoropyridine-3-carbonyl)piperidin-3-yl]methylurea
CID 63978957
3-[1-[6-(methylcarbamoyl)pyridine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 120536442
N-[[(3S)-1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 94821205
N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95295492
N-[[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95320812
N-[[(3S)-1-[6-(cyclopropylamino)pyridine-3-carbonyl]piperidin-3-yl]methyl]butanamide
CID 95292303

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid (CID 120515700) is 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid is CC(C)C(=O)NCC1CCCN(C(=O)c2ccc(C(=O)O)nc2)C1.
What is the InChIKey of 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is ZAOLCXHDMDSHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(2)15(21)19-8-12-4-3-7-20(10-12)16(22)13-5-6-14(17(23)24)18-9-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid?
5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 120515700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).