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

C9H17NO — CID 23588201

IUPAC3-methyl-1-pyrrolidin-2-ylbutan-2-one
SMILESCC(C)C(=O)CC1CCCN1
InChIInChI=1S/C9H17NO/c1-7(2)9(11)6-8-4-3-5-10-8/h7-8,10H,3-6H2,1-2H3
InChIKeyZDMQFBOQJMHUJW-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.35
Rot. Bonds3

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

3-methyl-1-pyrrolidin-2-ylbutan-2-one (PubChem CID 23588201) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-methyl-1-pyrrolidin-2-ylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-pyrrolidin-2-ylbutan-2-one
PubChem CID23588201
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-methyl-1-pyrrolidin-2-ylbutan-2-one
SMILESCC(C)C(=O)CC1CCCN1
InChIInChI=1S/C9H17NO/c1-7(2)9(11)6-8-4-3-5-10-8/h7-8,10H,3-6H2,1-2H3
InChIKeyZDMQFBOQJMHUJW-UHFFFAOYSA-N
XLogP1.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Trans-Dihydrohomoanatoxin-A
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2-(Pyrrolidin-2-yl)cyclohexan-1-one hydrochloride
CID 71755692
2-Methyl-8-azabicyclo[3.2.1]octan-3-one hydrochloride
CID 126836149
1-(1-Methylpyrrolidin-1-ium-2-yl)propan-2-one
CID 25200410
1-(Pyrrolidin-2-yl)butan-2-one
CID 55286293
3-Methyl-1-(piperidin-2-yl)butan-2-one
CID 79536820
1-[(2S)-4-fluoro-4-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 68044509
1-(4-Fluoro-4-methylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 77400044
2-Methyl-8-azabicyclo[3.2.1]octan-3-one
CID 88987015

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrrolidin-2-ylbutan-2-one?
The IUPAC name of 3-methyl-1-pyrrolidin-2-ylbutan-2-one (CID 23588201) is 3-methyl-1-pyrrolidin-2-ylbutan-2-one.
What is the SMILES notation for 3-methyl-1-pyrrolidin-2-ylbutan-2-one?
The canonical SMILES for 3-methyl-1-pyrrolidin-2-ylbutan-2-one is CC(C)C(=O)CC1CCCN1.
What is the InChIKey of 3-methyl-1-pyrrolidin-2-ylbutan-2-one?
The InChIKey is ZDMQFBOQJMHUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-7(2)9(11)6-8-4-3-5-10-8/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-pyrrolidin-2-ylbutan-2-one?
3-methyl-1-pyrrolidin-2-ylbutan-2-one has a molecular weight of 155.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrrolidin-2-ylbutan-2-one is sourced from PubChem (CID 23588201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).