(1-butyl-4-methylpiperidin-4-yl) propanoate

C13H25NO2 — CID 3048586

IUPAC(1-butyl-4-methylpiperidin-4-yl) propanoate
SMILESCCCCN1CCC(C)(OC(=O)CC)CC1
InChIInChI=1S/C13H25NO2/c1-4-6-9-14-10-7-13(3,8-11-14)16-12(15)5-2/h4-11H2,1-3H3
InChIKeyYSKJUNGDWKCOBY-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.59
Rot. Bonds5

About (1-butyl-4-methylpiperidin-4-yl) propanoate

(1-butyl-4-methylpiperidin-4-yl) propanoate (PubChem CID 3048586) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (1-butyl-4-methylpiperidin-4-yl) propanoate.

Molecular Properties

Compound Name(1-butyl-4-methylpiperidin-4-yl) propanoate
PubChem CID3048586
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(1-butyl-4-methylpiperidin-4-yl) propanoate
SMILESCCCCN1CCC(C)(OC(=O)CC)CC1
InChIInChI=1S/C13H25NO2/c1-4-6-9-14-10-7-13(3,8-11-14)16-12(15)5-2/h4-11H2,1-3H3
InChIKeyYSKJUNGDWKCOBY-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-4-methylpiperidin-4-yl) propanoate?
The IUPAC name of (1-butyl-4-methylpiperidin-4-yl) propanoate (CID 3048586) is (1-butyl-4-methylpiperidin-4-yl) propanoate.
What is the SMILES notation for (1-butyl-4-methylpiperidin-4-yl) propanoate?
The canonical SMILES for (1-butyl-4-methylpiperidin-4-yl) propanoate is CCCCN1CCC(C)(OC(=O)CC)CC1.
What is the InChIKey of (1-butyl-4-methylpiperidin-4-yl) propanoate?
The InChIKey is YSKJUNGDWKCOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-6-9-14-10-7-13(3,8-11-14)16-12(15)5-2/h4-11H2,1-3H3.
What are the key properties of (1-butyl-4-methylpiperidin-4-yl) propanoate?
(1-butyl-4-methylpiperidin-4-yl) propanoate has a molecular weight of 227.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-4-methylpiperidin-4-yl) propanoate is sourced from PubChem (CID 3048586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).