methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate

C13H19NO2 — CID 173044728

IUPACmethyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C13H19NO2/c1-16-13(15)14-9-7-12(8-10-14)11-5-3-2-4-6-11/h3,5-6,12H,2,4,7-10H2,1H3
InChIKeyQPANELOPNHPMET-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.74
Rot. Bonds1

About methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate

methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate (PubChem CID 173044728) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate
PubChem CID173044728
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C13H19NO2/c1-16-13(15)14-9-7-12(8-10-14)11-5-3-2-4-6-11/h3,5-6,12H,2,4,7-10H2,1H3
InChIKeyQPANELOPNHPMET-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate?
The IUPAC name of methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate (CID 173044728) is methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate?
The canonical SMILES for methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate is COC(=O)N1CCC(C2=CCCC=C2)CC1.
What is the InChIKey of methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate?
The InChIKey is QPANELOPNHPMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-16-13(15)14-9-7-12(8-10-14)11-5-3-2-4-6-11/h3,5-6,12H,2,4,7-10H2,1H3.
What are the key properties of methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate?
methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexa-1,5-dien-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 173044728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).