ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate

C18H22N2O3 — CID 91662062

IUPACethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3ccccc3cc2CO)C1
InChIInChI=1S/C18H22N2O3/c1-2-23-18(22)14-7-5-9-20(11-14)17-15(12-21)10-13-6-3-4-8-16(13)19-17/h3-4,6,8,10,14,21H,2,5,7,9,11-12H2,1H3
InChIKeyVNHZPUINCXGKIN-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.51
Rot. Bonds4

About ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate

ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate (PubChem CID 91662062) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
PubChem CID91662062
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Nameethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3ccccc3cc2CO)C1
InChIInChI=1S/C18H22N2O3/c1-2-23-18(22)14-7-5-9-20(11-14)17-15(12-21)10-13-6-3-4-8-16(13)19-17/h3-4,6,8,10,14,21H,2,5,7,9,11-12H2,1H3
InChIKeyVNHZPUINCXGKIN-UHFFFAOYSA-N
XLogP2.51
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
N-[(3R)-1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-3-yl]butanamide
CID 96567399
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
2-[1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-3-yl]oxyethanol
CID 75421713
[2-[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]quinolin-3-yl]methanol
CID 97438095
ethyl 1-[3-[(cyclopentylamino)methyl]-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
CID 45214546
[2-(4-ethylpiperidin-1-yl)quinolin-3-yl]methanol
CID 61421257
ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 7431488
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
methyl (3S)-1-(3-methylquinoxalin-2-yl)piperidine-3-carboxylate
CID 133326631
ethyl (3R)-1-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)piperidine-3-carboxylate
CID 26009155

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate (CID 91662062) is ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc3ccccc3cc2CO)C1.
What is the InChIKey of ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate?
The InChIKey is VNHZPUINCXGKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-23-18(22)14-7-5-9-20(11-14)17-15(12-21)10-13-6-3-4-8-16(13)19-17/h3-4,6,8,10,14,21H,2,5,7,9,11-12H2,1H3.
What are the key properties of ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate?
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 91662062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).