[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C19H21ClN2O3 — CID 9009469

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C19H21ClN2O3/c1-12-6-2-4-8-15(12)22-18(23)11-25-19(24)14-10-17(20)21-16-9-5-3-7-13(14)16/h3,5,7,9-10,12,15H,2,4,6,8,11H2,1H3,(H,22,23)/t12-,15-/m1/s1
InChIKeyCRKHJWVZPIVPQO-IUODEOHRSA-N
MW360.84 g/mol
LogP3.74
Rot. Bonds4

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009469) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009469
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C19H21ClN2O3/c1-12-6-2-4-8-15(12)22-18(23)11-25-19(24)14-10-17(20)21-16-9-5-3-7-13(14)16/h3,5,7,9-10,12,15H,2,4,6,8,11H2,1H3,(H,22,23)/t12-,15-/m1/s1
InChIKeyCRKHJWVZPIVPQO-IUODEOHRSA-N
XLogP3.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395376
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825196
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849352
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849351
[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-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009468
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889895
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 98797330
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 9009469) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is CRKHJWVZPIVPQO-IUODEOHRSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-12-6-2-4-8-15(12)22-18(23)11-25-19(24)14-10-17(20)21-16-9-5-3-7-13(14)16/h3,5,7,9-10,12,15H,2,4,6,8,11H2,1H3,(H,22,23)/t12-,15-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 360.84 g/mol, XLogP of 3.74, 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-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).