[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C18H19ClN2O3 — CID 9009944

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)C1
InChIInChI=1S/C18H19ClN2O3/c1-12-5-4-8-21(10-12)17(22)11-24-18(23)14-9-16(19)20-15-7-3-2-6-13(14)15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3/t12-/m1/s1
InChIKeyNHPFFIUSDPJMPS-GFCCVEGCSA-N
MW346.81 g/mol
LogP3.30
Rot. Bonds3

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009944) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009944
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)C1
InChIInChI=1S/C18H19ClN2O3/c1-12-5-4-8-21(10-12)17(22)11-24-18(23)14-9-16(19)20-15-7-3-2-6-13(14)15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3/t12-/m1/s1
InChIKeyNHPFFIUSDPJMPS-GFCCVEGCSA-N
XLogP3.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 23936357
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009952
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009468
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849278
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 23860033
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23938963
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500183
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009469
(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate
CID 60642151
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 23762160
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849351

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 9009944) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is C[C@@H]1CCCN(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)C1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is NHPFFIUSDPJMPS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-5-4-8-21(10-12)17(22)11-24-18(23)14-9-16(19)20-15-7-3-2-6-13(14)15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3/t12-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).