methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate

C20H22N2O3 — CID 122137060

IUPACmethyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)17-7-5-16(6-8-17)19(23)22-12-9-15(10-13-22)14-18-4-2-3-11-21-18/h2-8,11,15H,9-10,12-14H2,1H3
InChIKeyLOKSAHQAEVTHOO-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.96
Rot. Bonds4

About methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate

methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate (PubChem CID 122137060) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate
PubChem CID122137060
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)17-7-5-16(6-8-17)19(23)22-12-9-15(10-13-22)14-18-4-2-3-11-21-18/h2-8,11,15H,9-10,12-14H2,1H3
InChIKeyLOKSAHQAEVTHOO-UHFFFAOYSA-N
XLogP2.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylphenyl)-[4-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 121451736
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427
[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
CID 125023205
[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 10500522
5-[3-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 166613705
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
[4-[[5-[(dimethylamino)methyl]pyrazin-2-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 110116877
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124987598
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031
(3-methoxyphenyl)-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124968475
1-(2-methoxyphenyl)-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]urea
CID 121108687

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate (CID 122137060) is methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(Cc3ccccn3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate?
The InChIKey is LOKSAHQAEVTHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-20(24)17-7-5-16(6-8-17)19(23)22-12-9-15(10-13-22)14-18-4-2-3-11-21-18/h2-8,11,15H,9-10,12-14H2,1H3.
What are the key properties of methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate?
methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate has a molecular weight of 338.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 122137060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).