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

C16H22N2O3 — CID 11941095

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2cccnc2)CCC[C@@H]1C
InChIInChI=1S/C16H22N2O3/c1-11-5-3-7-14(12(11)2)18-15(19)10-21-16(20)13-6-4-8-17-9-13/h4,6,8-9,11-12,14H,3,5,7,10H2,1-2H3,(H,18,19)/t11-,12+,14-/m0/s1
InChIKeyGXRSAIMCIYAAKA-SCRDCRAPSA-N
MW290.36 g/mol
LogP2.18
Rot. Bonds4

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

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 11941095) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate
PubChem CID11941095
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2cccnc2)CCC[C@@H]1C
InChIInChI=1S/C16H22N2O3/c1-11-5-3-7-14(12(11)2)18-15(19)10-21-16(20)13-6-4-8-17-9-13/h4,6,8-9,11-12,14H,3,5,7,10H2,1-2H3,(H,18,19)/t11-,12+,14-/m0/s1
InChIKeyGXRSAIMCIYAAKA-SCRDCRAPSA-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,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7427450
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 11941098
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 11923071
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 98797330

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate (CID 11941095) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate is C[C@H]1[C@@H](NC(=O)COC(=O)c2cccnc2)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is GXRSAIMCIYAAKA-SCRDCRAPSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-3-7-14(12(11)2)18-15(19)10-21-16(20)13-6-4-8-17-9-13/h4,6,8-9,11-12,14H,3,5,7,10H2,1-2H3,(H,18,19)/t11-,12+,14-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-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,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 11941095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).