1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone

C8H15NO — CID 102162628

IUPAC1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](C)N[C@H]1C
InChIInChI=1S/C8H15NO/c1-5-4-8(7(3)10)6(2)9-5/h5-6,8-9H,4H2,1-3H3/t5-,6-,8-/m0/s1
InChIKeyKTTJLPLHYYCPFD-HAFWLYHUSA-N
MW141.21 g/mol
LogP0.96
Rot. Bonds1

About 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone

1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone (PubChem CID 102162628) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone
PubChem CID102162628
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](C)N[C@H]1C
InChIInChI=1S/C8H15NO/c1-5-4-8(7(3)10)6(2)9-5/h5-6,8-9H,4H2,1-3H3/t5-,6-,8-/m0/s1
InChIKeyKTTJLPLHYYCPFD-HAFWLYHUSA-N
XLogP0.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S,3S,4R,6R)-2,3,6-trimethylpiperidin-4-ol
CID 55288510
1-(2,3,4-triacetylcyclopentyl)ethanone
CID 20647725
(2S,4S)-2,4-dimethylazetidine;hydrochloride
CID 135392273
4-acetylpyrrolidine-3-carboxylic acid
CID 5141364
1-(1,2,5-trimethylpiperidin-4-yl)ethanone
CID 45086487
1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
CID 59752307
1-[(3R)-2,4-diacetyl-3,5-dimethylcyclohexyl]ethanone
CID 144530795
ethane;1-(5-methylpyrrolidin-2-yl)ethanone
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CID 105427231

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone (CID 102162628) is 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone is CC(=O)[C@H]1C[C@H](C)N[C@H]1C.
What is the InChIKey of 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone?
The InChIKey is KTTJLPLHYYCPFD-HAFWLYHUSA-N. The full InChI is InChI=1S/C8H15NO/c1-5-4-8(7(3)10)6(2)9-5/h5-6,8-9H,4H2,1-3H3/t5-,6-,8-/m0/s1.
What are the key properties of 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone?
1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone has a molecular weight of 141.21 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5S)-2,5-dimethylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 102162628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).