1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one

C11H17NO — CID 10845079

IUPAC1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESCCCCC1=CC(=O)N2CCCC12
InChIInChI=1S/C11H17NO/c1-2-3-5-9-8-11(13)12-7-4-6-10(9)12/h8,10H,2-7H2,1H3
InChIKeyDKQATDFMUGKAJQ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.11
Rot. Bonds3

About 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one

1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one (PubChem CID 10845079) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one
PubChem CID10845079
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESCCCCC1=CC(=O)N2CCCC12
InChIInChI=1S/C11H17NO/c1-2-3-5-9-8-11(13)12-7-4-6-10(9)12/h8,10H,2-7H2,1H3
InChIKeyDKQATDFMUGKAJQ-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one?
The IUPAC name of 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one (CID 10845079) is 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one.
What is the SMILES notation for 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one?
The canonical SMILES for 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one is CCCCC1=CC(=O)N2CCCC12.
What is the InChIKey of 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one?
The InChIKey is DKQATDFMUGKAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-5-9-8-11(13)12-7-4-6-10(9)12/h8,10H,2-7H2,1H3.
What are the key properties of 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one?
1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one has a molecular weight of 179.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,6,7,8-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 10845079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).