2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one

C9H17NO — CID 126693531

IUPAC2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one
SMILESCCC(C)C(=O)[C@H]1CCNC1
InChIInChI=1S/C9H17NO/c1-3-7(2)9(11)8-4-5-10-6-8/h7-8,10H,3-6H2,1-2H3/t7?,8-/m0/s1
InChIKeySAFOXMNNGSYLAH-MQWKRIRWSA-N
MW155.24 g/mol
LogP1.21
Rot. Bonds3

About 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one

2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one (PubChem CID 126693531) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one
PubChem CID126693531
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one
SMILESCCC(C)C(=O)[C@H]1CCNC1
InChIInChI=1S/C9H17NO/c1-3-7(2)9(11)8-4-5-10-6-8/h7-8,10H,3-6H2,1-2H3/t7?,8-/m0/s1
InChIKeySAFOXMNNGSYLAH-MQWKRIRWSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-1-pyrrolidin-3-ylpropan-1-one
CID 91245652
1-cyclobutyl-2-methylbutan-1-one
CID 79446135
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969
(3S)-N-butan-2-ylpyrrolidine-3-carboxamide;hydrochloride
CID 130617096
2-ethyl-1-piperidin-3-ylbutan-1-one
CID 116548105
ethyl (3R)-pyrrolidine-3-carboxylate
CID 53488454
(2S)-2-(pyrrolidine-3-carbonylamino)hexanoic acid
CID 107146972
3-methyl-1-piperidin-3-ylpentan-2-one
CID 116564111
(3S)-N-(2-methylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 130617113
N-(5-methylhexan-2-yl)pyrrolidine-3-carboxamide
CID 63005264
N-[2-[butan-2-yl(methyl)amino]ethyl]pyrrolidine-3-carboxamide
CID 103814267
N-(4-methoxybutan-2-yl)pyrrolidine-3-carboxamide
CID 64603419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one?
The IUPAC name of 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one (CID 126693531) is 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one.
What is the SMILES notation for 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one?
The canonical SMILES for 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one is CCC(C)C(=O)[C@H]1CCNC1.
What is the InChIKey of 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one?
The InChIKey is SAFOXMNNGSYLAH-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-7(2)9(11)8-4-5-10-6-8/h7-8,10H,3-6H2,1-2H3/t7?,8-/m0/s1.
What are the key properties of 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one?
2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one has a molecular weight of 155.24 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3S)-pyrrolidin-3-yl]butan-1-one is sourced from PubChem (CID 126693531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).