1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one

C11H21NO — CID 100963841

IUPAC1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C11H21NO/c1-5-8(2)11(13)12-9(3)6-7-10(12)4/h8-10H,5-7H2,1-4H3/t8?,9-,10-/m0/s1
InChIKeyUQPXQICTDXSFLK-AGROOBSYSA-N
MW183.29 g/mol
LogP2.43
Rot. Bonds2

About 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one

1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one (PubChem CID 100963841) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one
PubChem CID100963841
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C11H21NO/c1-5-8(2)11(13)12-9(3)6-7-10(12)4/h8-10H,5-7H2,1-4H3/t8?,9-,10-/m0/s1
InChIKeyUQPXQICTDXSFLK-AGROOBSYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 100963844
(2S)-2-amino-1-(2,5-dimethylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 131089577
2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one
CID 104967100
(2R)-1-(2-ethyl-5-methylpyrrolidin-1-yl)-2-hydroxypropan-1-one
CID 131155812
1-(aziridin-1-yl)-2-methylbutan-1-one
CID 131176339
2-amino-1-[(2R)-2-methyl-5-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 135299968
1-(3,5-dimethylpiperazin-1-yl)-2-methylbutan-1-one
CID 63874418
bis(2,5-dimethylpyrrolidin-1-yl)methanone
CID 91030343
1-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methoxypropan-1-one
CID 115887075
2-cyclopropyl-3-(2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780355
1-(3-aminoazetidin-1-yl)-2-methylbutan-1-one
CID 63754919
(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one (CID 100963841) is 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1[C@@H](C)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one?
The InChIKey is UQPXQICTDXSFLK-AGROOBSYSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-8(2)11(13)12-9(3)6-7-10(12)4/h8-10H,5-7H2,1-4H3/t8?,9-,10-/m0/s1.
What are the key properties of 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one?
1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one has a molecular weight of 183.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 100963841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).