[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

C16H22N2O4 — CID 7802873

IUPAC[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)NCC1CCCCC1
InChIInChI=1S/C16H22N2O4/c1-12(15(19)17-11-13-7-3-2-4-8-13)22-16(20)14-9-5-6-10-18(14)21/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,17,19)/t12-/m1/s1
InChIKeyVNLZSLWFCYWNEM-GFCCVEGCSA-N
MW306.36 g/mol
LogP1.56
Rot. Bonds5

About [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7802873) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7802873
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESC[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)NCC1CCCCC1
InChIInChI=1S/C16H22N2O4/c1-12(15(19)17-11-13-7-3-2-4-8-13)22-16(20)14-9-5-6-10-18(14)21/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,17,19)/t12-/m1/s1
InChIKeyVNLZSLWFCYWNEM-GFCCVEGCSA-N
XLogP1.56
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.56
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'}

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Related Compounds

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CID 8975075
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CID 8975121
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 11916452
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477427
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975182
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802971
(2S)-N-(cyclohexylmethyl)-2-phenoxypropanamide
CID 95900718
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 46794502
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7226279
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771533
N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 75363992

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7802873) is [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is C[C@@H](OC(=O)c1cccc[n+]1[O-])C(=O)NCC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is VNLZSLWFCYWNEM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12(15(19)17-11-13-7-3-2-4-8-13)22-16(20)14-9-5-6-10-18(14)21/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,17,19)/t12-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7802873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).