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

C18H18ClN3O4 — CID 8849278

IUPAC[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESNC(=O)[C@@H]1CCCCN1C(=O)COC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H18ClN3O4/c19-15-9-12(11-5-1-2-6-13(11)21-15)18(25)26-10-16(23)22-8-4-3-7-14(22)17(20)24/h1-2,5-6,9,14H,3-4,7-8,10H2,(H2,20,24)/t14-/m0/s1
InChIKeyIXNRAFGBIVYFPI-AWEZNQCLSA-N
MW375.81 g/mol
LogP1.91
Rot. Bonds4

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

[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 8849278) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID8849278
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESNC(=O)[C@@H]1CCCCN1C(=O)COC(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C18H18ClN3O4/c19-15-9-12(11-5-1-2-6-13(11)21-15)18(25)26-10-16(23)22-8-4-3-7-14(22)17(20)24/h1-2,5-6,9,14H,3-4,7-8,10H2,(H2,20,24)/t14-/m0/s1
InChIKeyIXNRAFGBIVYFPI-AWEZNQCLSA-N
XLogP1.91
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009468
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009944
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203023
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081155
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200420
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 7395353
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-benzoylbenzoate
CID 8808423
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2693380
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009952
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-phenoxybenzoate
CID 9009258
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 9197434
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203413

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 8849278) is [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is IXNRAFGBIVYFPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-15-9-12(11-5-1-2-6-13(11)21-15)18(25)26-10-16(23)22-8-4-3-7-14(22)17(20)24/h1-2,5-6,9,14H,3-4,7-8,10H2,(H2,20,24)/t14-/m0/s1.
What are the key properties of [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 375.81 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 8849278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).