methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate

C18H22N2O2 — CID 47002986

IUPACmethyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22N2O2/c1-22-18(21)17-8-5-11-20(17)16-9-12-19(13-10-16)14-15-6-3-2-4-7-15/h2-8,11,16H,9-10,12-14H2,1H3
InChIKeyQFDSWGSYPJDOLK-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.11
Rot. Bonds4

About methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate

methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate (PubChem CID 47002986) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate
PubChem CID47002986
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22N2O2/c1-22-18(21)17-8-5-11-20(17)16-9-12-19(13-10-16)14-15-6-3-2-4-7-15/h2-8,11,16H,9-10,12-14H2,1H3
InChIKeyQFDSWGSYPJDOLK-UHFFFAOYSA-N
XLogP3.11
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate (CID 47002986) is methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate is COC(=O)c1cccn1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate?
The InChIKey is QFDSWGSYPJDOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-22-18(21)17-8-5-11-20(17)16-9-12-19(13-10-16)14-15-6-3-2-4-7-15/h2-8,11,16H,9-10,12-14H2,1H3.
What are the key properties of methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate?
methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 47002986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).