ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate

C18H22N2O3 — CID 698137

IUPACethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(O)c3ncccc23)C1
InChIInChI=1S/C18H22N2O3/c1-2-23-18(22)14-5-4-10-20(12-14)11-13-7-8-16(21)17-15(13)6-3-9-19-17/h3,6-9,14,21H,2,4-5,10-12H2,1H3/t14-/m0/s1
InChIKeyRMAPNTUODKDTAT-AWEZNQCLSA-N
MW314.39 g/mol
LogP2.72
Rot. Bonds4

About ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 698137) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate
PubChem CID698137
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(O)c3ncccc23)C1
InChIInChI=1S/C18H22N2O3/c1-2-23-18(22)14-5-4-10-20(12-14)11-13-7-8-16(21)17-15(13)6-3-9-19-17/h3,6-9,14,21H,2,4-5,10-12H2,1H3/t14-/m0/s1
InChIKeyRMAPNTUODKDTAT-AWEZNQCLSA-N
XLogP2.72
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
methyl 1-(quinolin-4-ylmethyl)piperidine-3-carboxylate
CID 115537032
ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 82135557
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate (CID 698137) is ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2ccc(O)c3ncccc23)C1.
What is the InChIKey of ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is RMAPNTUODKDTAT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-23-18(22)14-5-4-10-20(12-14)11-13-7-8-16(21)17-15(13)6-3-9-19-17/h3,6-9,14,21H,2,4-5,10-12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 698137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).