[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate

C14H21NO2 — CID 164917803

IUPAC[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate
SMILESCC(=O)OC1CCCN(CC2=CCCC=C2)C1
InChIInChI=1S/C14H21NO2/c1-12(16)17-14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h3,6-7,14H,2,4-5,8-11H2,1H3
InChIKeyVXXQZSXQDJRRAP-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.29
Rot. Bonds3

About [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate

[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate (PubChem CID 164917803) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate
PubChem CID164917803
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate
SMILESCC(=O)OC1CCCN(CC2=CCCC=C2)C1
InChIInChI=1S/C14H21NO2/c1-12(16)17-14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h3,6-7,14H,2,4-5,8-11H2,1H3
InChIKeyVXXQZSXQDJRRAP-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate?
The IUPAC name of [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate (CID 164917803) is [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate.
What is the SMILES notation for [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate?
The canonical SMILES for [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate is CC(=O)OC1CCCN(CC2=CCCC=C2)C1.
What is the InChIKey of [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate?
The InChIKey is VXXQZSXQDJRRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-12(16)17-14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h3,6-7,14H,2,4-5,8-11H2,1H3.
What are the key properties of [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate?
[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate has a molecular weight of 235.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-3-yl] acetate is sourced from PubChem (CID 164917803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).