[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate

C16H22N2O3 — CID 7776590

IUPAC[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccccn1
InChIInChI=1S/C16H22N2O3/c1-11-6-5-8-13(12(11)2)18-15(19)10-21-16(20)14-7-3-4-9-17-14/h3-4,7,9,11-13H,5-6,8,10H2,1-2H3,(H,18,19)/t11-,12+,13+/m1/s1
InChIKeyWLJKLGRCPIEETQ-AGIUHOORSA-N
MW290.36 g/mol
LogP2.18
Rot. Bonds4

About [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7776590) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7776590
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccccn1
InChIInChI=1S/C16H22N2O3/c1-11-6-5-8-13(12(11)2)18-15(19)10-21-16(20)14-7-3-4-9-17-14/h3-4,7,9,11-13H,5-6,8,10H2,1-2H3,(H,18,19)/t11-,12+,13+/m1/s1
InChIKeyWLJKLGRCPIEETQ-AGIUHOORSA-N
XLogP2.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate 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

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4112239
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7112597
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]pyridine-2-carboxamide
CID 11919862
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 11925615
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 16524410
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 11941095
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate (CID 7776590) is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccccn1.
What is the InChIKey of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is WLJKLGRCPIEETQ-AGIUHOORSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-6-5-8-13(12(11)2)18-15(19)10-21-16(20)14-7-3-4-9-17-14/h3-4,7,9,11-13H,5-6,8,10H2,1-2H3,(H,18,19)/t11-,12+,13+/m1/s1.
What are the key properties of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate?
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7776590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).