2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one

C12H23NO — CID 79056343

IUPAC2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C12H23NO/c1-11(2,3)10(14)12(4,5)13-8-6-7-9-13/h6-9H2,1-5H3
InChIKeySVPJKDWISXQMMG-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.48
Rot. Bonds2

About 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one

2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one (PubChem CID 79056343) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one.

Molecular Properties

Compound Name2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one
PubChem CID79056343
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C12H23NO/c1-11(2,3)10(14)12(4,5)13-8-6-7-9-13/h6-9H2,1-5H3
InChIKeySVPJKDWISXQMMG-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 22311931
N,N,2-trimethyl-2-piperidin-1-ylpropanamide
CID 118311285
1-cyclopropyl-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 79056596
2-(azepan-1-yl)-1-cycloheptyl-2-methylpropan-1-one
CID 82931395
2,5-dimethyl-2-pyrrolidin-1-ylhex-4-en-3-one
CID 79190926
1-methoxy-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79568260
2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid
CID 82042271
2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one
CID 79444123
2-methyl-1-(4-methylcyclohexyl)-2-pyrrolidin-1-ylpropan-1-one
CID 79056853
2-methyl-1-(oxan-4-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 79056188
3-(azocan-1-yl)-3-methylbutanoic acid
CID 164650523
2-methyl-2-pyrrolidin-1-ylundecan-3-one
CID 79056598

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one?
The IUPAC name of 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one (CID 79056343) is 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one.
What is the SMILES notation for 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one?
The canonical SMILES for 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one is CC(C)(C)C(=O)C(C)(C)N1CCCC1.
What is the InChIKey of 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one?
The InChIKey is SVPJKDWISXQMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-11(2,3)10(14)12(4,5)13-8-6-7-9-13/h6-9H2,1-5H3.
What are the key properties of 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one?
2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one is sourced from PubChem (CID 79056343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).