3-methyl-1-pyrrolidin-1-ylbutan-2-one

C9H17NO — CID 12578866

IUPAC3-methyl-1-pyrrolidin-1-ylbutan-2-one
SMILESCC(C)C(=O)CN1CCCC1
InChIInChI=1S/C9H17NO/c1-8(2)9(11)7-10-5-3-4-6-10/h8H,3-7H2,1-2H3
InChIKeyWIXBGPGAGVAIJY-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.31
Rot. Bonds3

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

3-methyl-1-pyrrolidin-1-ylbutan-2-one (PubChem CID 12578866) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-methyl-1-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-pyrrolidin-1-ylbutan-2-one
PubChem CID12578866
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-methyl-1-pyrrolidin-1-ylbutan-2-one
SMILESCC(C)C(=O)CN1CCCC1
InChIInChI=1S/C9H17NO/c1-8(2)9(11)7-10-5-3-4-6-10/h8H,3-7H2,1-2H3
InChIKeyWIXBGPGAGVAIJY-UHFFFAOYSA-N
XLogP1.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of 3-methyl-1-pyrrolidin-1-ylbutan-2-one (CID 12578866) is 3-methyl-1-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for 3-methyl-1-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for 3-methyl-1-pyrrolidin-1-ylbutan-2-one is CC(C)C(=O)CN1CCCC1.
What is the InChIKey of 3-methyl-1-pyrrolidin-1-ylbutan-2-one?
The InChIKey is WIXBGPGAGVAIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-8(2)9(11)7-10-5-3-4-6-10/h8H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-pyrrolidin-1-ylbutan-2-one?
3-methyl-1-pyrrolidin-1-ylbutan-2-one has a molecular weight of 155.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 12578866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).