[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C15H19ClN2O3 — CID 2589662

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C15H19ClN2O3/c1-10-4-2-3-5-12(10)18-14(19)9-21-15(20)11-6-7-13(16)17-8-11/h6-8,10,12H,2-5,9H2,1H3,(H,18,19)/t10-,12-/m1/s1
InChIKeyBSBWLQCGKLPQEC-ZYHUDNBSSA-N
MW310.78 g/mol
LogP2.59
Rot. Bonds4

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2589662) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2589662
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C15H19ClN2O3/c1-10-4-2-3-5-12(10)18-14(19)9-21-15(20)11-6-7-13(16)17-8-11/h6-8,10,12H,2-5,9H2,1H3,(H,18,19)/t10-,12-/m1/s1
InChIKeyBSBWLQCGKLPQEC-ZYHUDNBSSA-N
XLogP2.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 47013899
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7351701
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2589662) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(Cl)nc1.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is BSBWLQCGKLPQEC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-4-2-3-5-12(10)18-14(19)9-21-15(20)11-6-7-13(16)17-8-11/h6-8,10,12H,2-5,9H2,1H3,(H,18,19)/t10-,12-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2589662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).