5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid

C14H18N2O4 — CID 166262457

IUPAC5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CCCN(C(=O)c2cncc(C(=O)O)c2)[C@@H]1CO
InChIInChI=1S/C14H18N2O4/c1-9-3-2-4-16(12(9)8-17)13(18)10-5-11(14(19)20)7-15-6-10/h5-7,9,12,17H,2-4,8H2,1H3,(H,19,20)/t9-,12-/m1/s1
InChIKeyIGQBGDYUNPCYOW-BXKDBHETSA-N
MW278.31 g/mol
LogP1.01
Rot. Bonds3

About 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid

5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid (PubChem CID 166262457) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid
PubChem CID166262457
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CCCN(C(=O)c2cncc(C(=O)O)c2)[C@@H]1CO
InChIInChI=1S/C14H18N2O4/c1-9-3-2-4-16(12(9)8-17)13(18)10-5-11(14(19)20)7-15-6-10/h5-7,9,12,17H,2-4,8H2,1H3,(H,19,20)/t9-,12-/m1/s1
InChIKeyIGQBGDYUNPCYOW-BXKDBHETSA-N
XLogP1.01
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-ethylpyrrolidine-1-carbonyl)pyridine-3-carboxylic acid
CID 21062091
5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxylic acid
CID 58714763
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102738443
(5-bromo-3-pyridinyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62122883
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102786489
(5-fluoro-3-pyridinyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103860842
5-[(2R,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]pyridine-2-carboxamide
CID 124592813
(5-chloro-6-hydrazinyl-3-pyridinyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102789360
3-[2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide;hydrochloride
CID 119597231
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 102737812
4-[(2R,3S)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide
CID 124696949
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705006

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid (CID 166262457) is 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid is C[C@@H]1CCCN(C(=O)c2cncc(C(=O)O)c2)[C@@H]1CO.
What is the InChIKey of 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is IGQBGDYUNPCYOW-BXKDBHETSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-3-2-4-16(12(9)8-17)13(18)10-5-11(14(19)20)7-15-6-10/h5-7,9,12,17H,2-4,8H2,1H3,(H,19,20)/t9-,12-/m1/s1.
What are the key properties of 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid?
5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-2-(hydroxymethyl)-3-methylpiperidine-1-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 166262457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).