2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid

C15H20N2O3 — CID 97124499

IUPAC2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid
SMILESC=CC[C@@]1(CO)CCCN(c2ncccc2C(=O)O)C1
InChIInChI=1S/C15H20N2O3/c1-2-6-15(11-18)7-4-9-17(10-15)13-12(14(19)20)5-3-8-16-13/h2-3,5,8,18H,1,4,6-7,9-11H2,(H,19,20)/t15-/m1/s1
InChIKeyFPWBPQYJWVBWDQ-OAHLLOKOSA-N
MW276.34 g/mol
LogP1.93
Rot. Bonds5

About 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid

2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 97124499) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID97124499
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid
SMILESC=CC[C@@]1(CO)CCCN(c2ncccc2C(=O)O)C1
InChIInChI=1S/C15H20N2O3/c1-2-6-15(11-18)7-4-9-17(10-15)13-12(14(19)20)5-3-8-16-13/h2-3,5,8,18H,1,4,6-7,9-11H2,(H,19,20)/t15-/m1/s1
InChIKeyFPWBPQYJWVBWDQ-OAHLLOKOSA-N
XLogP1.93
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid (CID 97124499) is 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid is C=CC[C@@]1(CO)CCCN(c2ncccc2C(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is FPWBPQYJWVBWDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-6-15(11-18)7-4-9-17(10-15)13-12(14(19)20)5-3-8-16-13/h2-3,5,8,18H,1,4,6-7,9-11H2,(H,19,20)/t15-/m1/s1.
What are the key properties of 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid?
2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 97124499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).