2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one

C14H27NO — CID 170632504

IUPAC2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
SMILESCC(C(=O)N1C[C@@H](C)C(C)(C)C1)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-10-8-15(9-14(10,6)7)12(16)11(2)13(3,4)5/h10-11H,8-9H2,1-7H3/t10-,11?/m1/s1
InChIKeyCOUCCGBBYYGNMY-NFJWQWPMSA-N
MW225.38 g/mol
LogP3.17
Rot. Bonds1

About 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one

2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one (PubChem CID 170632504) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
PubChem CID170632504
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
SMILESCC(C(=O)N1C[C@@H](C)C(C)(C)C1)C(C)(C)C
InChIInChI=1S/C14H27NO/c1-10-8-15(9-14(10,6)7)12(16)11(2)13(3,4)5/h10-11H,8-9H2,1-7H3/t10-,11?/m1/s1
InChIKeyCOUCCGBBYYGNMY-NFJWQWPMSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
CID 174295698
1-[3-(1-aminoethyl)azetidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 165475727
2,3,3-trimethyl-1-pyrrolidin-1-ylbutan-1-one
CID 77436471
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 163386527
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
CID 170632062
1-(4-aminopiperidin-1-yl)-2,3,3-trimethylbutan-1-one
CID 119374050
formaldehyde;methanesulfonamide;2-(methylamino)-3-(2-oxo-6-propan-2-yl-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)propanenitrile;2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
CID 170632503
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
(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
CID 167523401
(2S)-2,3,3-trimethyl-1-piperazin-1-ylbutan-1-one
CID 59979591

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one (CID 170632504) is 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one is CC(C(=O)N1C[C@@H](C)C(C)(C)C1)C(C)(C)C.
What is the InChIKey of 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
The InChIKey is COUCCGBBYYGNMY-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H27NO/c1-10-8-15(9-14(10,6)7)12(16)11(2)13(3,4)5/h10-11H,8-9H2,1-7H3/t10-,11?/m1/s1.
What are the key properties of 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one?
2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one has a molecular weight of 225.38 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 170632504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).