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

C18H19ClN2O3 — CID 9009468

IUPAC[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H]1CCCCN1C(=O)COC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H19ClN2O3/c1-12-6-4-5-9-21(12)17(22)11-24-18(23)14-10-16(19)20-15-8-3-2-7-13(14)15/h2-3,7-8,10,12H,4-6,9,11H2,1H3/t12-/m0/s1
InChIKeyMWRJMSJZERBQLX-LBPRGKRZSA-N
MW346.81 g/mol
LogP3.45
Rot. Bonds3

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

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009468) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009468
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H]1CCCCN1C(=O)COC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H19ClN2O3/c1-12-6-4-5-9-21(12)17(22)11-24-18(23)14-10-16(19)20-15-8-3-2-7-13(14)15/h2-3,7-8,10,12H,4-6,9,11H2,1H3/t12-/m0/s1
InChIKeyMWRJMSJZERBQLX-LBPRGKRZSA-N
XLogP3.45
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 ≤ 53.45
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-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849278
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 7395353
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2693380
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009944
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2558282
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009952
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228522
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009469
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599521
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-anilinobenzoate
CID 7505878
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7503535
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576044

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 9009468) is [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is C[C@H]1CCCCN1C(=O)COC(=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is MWRJMSJZERBQLX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-6-4-5-9-21(12)17(22)11-24-18(23)14-10-16(19)20-15-8-3-2-7-13(14)15/h2-3,7-8,10,12H,4-6,9,11H2,1H3/t12-/m0/s1.
What are the key properties of [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).