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

C15H19ClN2O3 — CID 2428743

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-10-5-2-3-7-12(10)18-13(19)9-21-15(20)11-6-4-8-17-14(11)16/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,18,19)/t10-,12-/m1/s1
InChIKeyJZHILOUHDUMPED-ZYHUDNBSSA-N
MW310.78 g/mol
LogP2.59
Rot. Bonds4

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

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2428743) 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] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2428743
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-10-5-2-3-7-12(10)18-13(19)9-21-15(20)11-6-4-8-17-14(11)16/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,18,19)/t10-,12-/m1/s1
InChIKeyJZHILOUHDUMPED-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-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867736
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 11926362
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 16524410
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2428743) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccnc1Cl.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is JZHILOUHDUMPED-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-5-2-3-7-12(10)18-13(19)9-21-15(20)11-6-4-8-17-14(11)16/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,18,19)/t10-,12-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-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] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2428743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).