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

C16H22N2O4 — CID 11916455

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C16H22N2O4/c1-11-6-5-7-13(12(11)2)17-15(19)10-22-16(20)14-8-3-4-9-18(14)21/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,17,19)/t11-,12-,13+/m1/s1
InChIKeyKKFBAXHUOFKJJO-UPJWGTAASA-N
MW306.36 g/mol
LogP1.42
Rot. Bonds4

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

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 11916455) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID11916455
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C16H22N2O4/c1-11-6-5-7-13(12(11)2)17-15(19)10-22-16(20)14-8-3-4-9-18(14)21/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,17,19)/t11-,12-,13+/m1/s1
InChIKeyKKFBAXHUOFKJJO-UPJWGTAASA-N
XLogP1.42
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 11916452
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[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
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 6598224
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776590
[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-hydroxybenzoate
CID 11906446
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 11923707

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 11916455) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cccc[n+]1[O-].
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is KKFBAXHUOFKJJO-UPJWGTAASA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-6-5-7-13(12(11)2)17-15(19)10-22-16(20)14-8-3-4-9-18(14)21/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,17,19)/t11-,12-,13+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 11916455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).