1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one

C10H19NO — CID 130028083

IUPAC1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one
SMILESCC(=O)CC1CN(C)CC1(C)C
InChIInChI=1S/C10H19NO/c1-8(12)5-9-6-11(4)7-10(9,2)3/h9H,5-7H2,1-4H3
InChIKeyCBMSLLLOMRIUGV-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.55
Rot. Bonds2

About 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one

1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one (PubChem CID 130028083) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one
PubChem CID130028083
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one
SMILESCC(=O)CC1CN(C)CC1(C)C
InChIInChI=1S/C10H19NO/c1-8(12)5-9-6-11(4)7-10(9,2)3/h9H,5-7H2,1-4H3
InChIKeyCBMSLLLOMRIUGV-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-methylazetidin-3-yl)propan-2-one
CID 83904810
1-dispiro[2.0.24.13]heptan-7-ylpropan-2-one
CID 158129773
1-[(3S,4R)-1,3,4-trimethylpyrrolidin-3-yl]ethanone
CID 130186895
(4S)-1,3,3,4-tetramethylpyrrolidine
CID 168820541
1-(1,5,5-trimethylpyrrolidin-2-yl)propan-2-one
CID 130027677
1-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one
CID 15006382
1-(2,2-dimethyloxan-3-yl)propan-2-one
CID 14027507
N,N,3-trimethyl-3-azabicyclo[3.1.1]heptane-1-carboxamide
CID 169134276
(1,4,4-trimethylpiperidin-3-yl)methanol
CID 117025806
1-(5-oxaspiro[2.3]hexan-2-yl)propan-2-one
CID 84648509
1-[(3S)-1-iodo-4,4-dimethylpyrrolidin-3-yl]ethanone
CID 172617514
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339

Frequently Asked Questions

What is the IUPAC name of 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one?
The IUPAC name of 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one (CID 130028083) is 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one.
What is the SMILES notation for 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one?
The canonical SMILES for 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one is CC(=O)CC1CN(C)CC1(C)C.
What is the InChIKey of 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one?
The InChIKey is CBMSLLLOMRIUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-8(12)5-9-6-11(4)7-10(9,2)3/h9H,5-7H2,1-4H3.
What are the key properties of 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one?
1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one has a molecular weight of 169.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,4-trimethylpyrrolidin-3-yl)propan-2-one is sourced from PubChem (CID 130028083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).