3-pyrrolidin-1-ylbutan-2-one

C8H15NO — CID 23388489

IUPAC3-pyrrolidin-1-ylbutan-2-one
SMILESCC(=O)C(C)N1CCCC1
InChIInChI=1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3
InChIKeyIXYTUYCLJBLYKD-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.06
Rot. Bonds2

About 3-pyrrolidin-1-ylbutan-2-one

3-pyrrolidin-1-ylbutan-2-one (PubChem CID 23388489) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name3-pyrrolidin-1-ylbutan-2-one
PubChem CID23388489
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-pyrrolidin-1-ylbutan-2-one
SMILESCC(=O)C(C)N1CCCC1
InChIInChI=1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3
InChIKeyIXYTUYCLJBLYKD-UHFFFAOYSA-N
XLogP1.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-pyrrolidin-1-ylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of 3-pyrrolidin-1-ylbutan-2-one (CID 23388489) is 3-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for 3-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for 3-pyrrolidin-1-ylbutan-2-one is CC(=O)C(C)N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylbutan-2-one?
The InChIKey is IXYTUYCLJBLYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3.
What are the key properties of 3-pyrrolidin-1-ylbutan-2-one?
3-pyrrolidin-1-ylbutan-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 23388489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).