1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone

C9H17NO — CID 174295698

IUPAC1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](C)C(C)(C)C1
InChIInChI=1S/C9H17NO/c1-7-5-10(8(2)11)6-9(7,3)4/h7H,5-6H2,1-4H3/t7-/m1/s1
InChIKeyOHRCCBKOXLRNBB-SSDOTTSWSA-N
MW155.24 g/mol
LogP1.51
Rot. Bonds

About 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone

1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone (PubChem CID 174295698) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
PubChem CID174295698
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](C)C(C)(C)C1
InChIInChI=1S/C9H17NO/c1-7-5-10(8(2)11)6-9(7,3)4/h7H,5-6H2,1-4H3/t7-/m1/s1
InChIKeyOHRCCBKOXLRNBB-SSDOTTSWSA-N
XLogP1.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
CID 170632504
1-(3,3,5,7-tetramethyl-1,5-diazocan-1-yl)ethanone
CID 142886834
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
CID 170632062
(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
CID 167523401
ethane;1-(3-methylazetidin-1-yl)ethanone
CID 143998304
(4S)-1,3,3,4-tetramethylpyrrolidine
CID 168820541
1-(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone
CID 172577727
1-(7-acetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
CID 592389
formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde
CID 167523103
formic acid;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521966
1-[(3aR,5S)-5-fluoro-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone
CID 172577529
1-[3-(3-methyldiazirin-3-yl)azetidin-1-yl]ethanone
CID 167740587

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone (CID 174295698) is 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](C)C(C)(C)C1.
What is the InChIKey of 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone?
The InChIKey is OHRCCBKOXLRNBB-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO/c1-7-5-10(8(2)11)6-9(7,3)4/h7H,5-6H2,1-4H3/t7-/m1/s1.
What are the key properties of 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone?
1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone has a molecular weight of 155.24 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 174295698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).