(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid

C16H20N2O3 — CID 40635560

IUPAC(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)NCc1ccccn1
InChIInChI=1S/C16H20N2O3/c19-15(18-9-12-3-1-2-8-17-12)13-10-4-6-11(7-5-10)14(13)16(20)21/h1-3,8,10-11,13-14H,4-7,9H2,(H,18,19)(H,20,21)/t10?,11?,13-,14+/m0/s1
InChIKeyRAQKQVTUZDQJHY-DZYMPVBWSA-N
MW288.35 g/mol
LogP1.83
Rot. Bonds4

About (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 40635560) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID40635560
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)NCc1ccccn1
InChIInChI=1S/C16H20N2O3/c19-15(18-9-12-3-1-2-8-17-12)13-10-4-6-11(7-5-10)14(13)16(20)21/h1-3,8,10-11,13-14H,4-7,9H2,(H,18,19)(H,20,21)/t10?,11?,13-,14+/m0/s1
InChIKeyRAQKQVTUZDQJHY-DZYMPVBWSA-N
XLogP1.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-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

Related Compounds

(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11871097
(1S,2R,4S)-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7471796
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 56832240
cis-(1R,2S)-2-(pyridin-2-ylmethylcarbamoyl)cyclohexane-1-carboxylate
CID 6949299
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
(1S)-N-(pyridin-2-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 35511492
(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 11922543

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid (CID 40635560) is (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)NCc1ccccn1.
What is the InChIKey of (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is RAQKQVTUZDQJHY-DZYMPVBWSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(18-9-12-3-1-2-8-17-12)13-10-4-6-11(7-5-10)14(13)16(20)21/h1-3,8,10-11,13-14H,4-7,9H2,(H,18,19)(H,20,21)/t10?,11?,13-,14+/m0/s1.
What are the key properties of (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 40635560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).