piperidin-3-yl butanoate

C9H17NO2 — CID 68513166

IUPACpiperidin-3-yl butanoate
SMILESCCCC(=O)OC1CCCNC1
InChIInChI=1S/C9H17NO2/c1-2-4-9(11)12-8-5-3-6-10-7-8/h8,10H,2-7H2,1H3
InChIKeyGIXGUXIGNVUACV-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.08
Rot. Bonds3

About piperidin-3-yl butanoate

piperidin-3-yl butanoate (PubChem CID 68513166) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is piperidin-3-yl butanoate.

Molecular Properties

Compound Namepiperidin-3-yl butanoate
PubChem CID68513166
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepiperidin-3-yl butanoate
SMILESCCCC(=O)OC1CCCNC1
InChIInChI=1S/C9H17NO2/c1-2-4-9(11)12-8-5-3-6-10-7-8/h8,10H,2-7H2,1H3
InChIKeyGIXGUXIGNVUACV-UHFFFAOYSA-N
XLogP1.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of piperidin-3-yl butanoate?
The IUPAC name of piperidin-3-yl butanoate (CID 68513166) is piperidin-3-yl butanoate.
What is the SMILES notation for piperidin-3-yl butanoate?
The canonical SMILES for piperidin-3-yl butanoate is CCCC(=O)OC1CCCNC1.
What is the InChIKey of piperidin-3-yl butanoate?
The InChIKey is GIXGUXIGNVUACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-4-9(11)12-8-5-3-6-10-7-8/h8,10H,2-7H2,1H3.
What are the key properties of piperidin-3-yl butanoate?
piperidin-3-yl butanoate has a molecular weight of 171.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-yl butanoate is sourced from PubChem (CID 68513166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).