(3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one

C8H13NO3 — CID 59113726

IUPAC(3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one
SMILESCC(=O)C1C(C)[C@H](O)C(=O)N1C
InChIInChI=1S/C8H13NO3/c1-4-6(5(2)10)9(3)8(12)7(4)11/h4,6-7,11H,1-3H3/t4?,6?,7-/m0/s1
InChIKeyKIOAXYYOTSXBKJ-QURAEUELSA-N
MW171.20 g/mol
LogP-0.59
Rot. Bonds1

About (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one

(3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one (PubChem CID 59113726) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one
PubChem CID59113726
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one
SMILESCC(=O)C1C(C)[C@H](O)C(=O)N1C
InChIInChI=1S/C8H13NO3/c1-4-6(5(2)10)9(3)8(12)7(4)11/h4,6-7,11H,1-3H3/t4?,6?,7-/m0/s1
InChIKeyKIOAXYYOTSXBKJ-QURAEUELSA-N
XLogP-0.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone
CID 45085035
1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione
CID 85271947
3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione
CID 141086126
(3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one
CID 59097313
(2S,3R,4R)-4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 122155387
3-acetyl-1,6-dimethyl-4-(methylamino)piperidin-2-one
CID 3020214
2-acetyl-4-methyl-1,4-thiazin-3-one
CID 10749696
(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 832248
3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 646967
methyl (3S,4R,5S)-2-acetyl-1,4,5-trimethyl-6-oxodiazinane-3-carboxylate
CID 102463743
1,2,4-trimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 54373210
(3R,6R)-6-acetyl-3,4-dimethylpiperazin-2-one
CID 59248753

Frequently Asked Questions

What is the IUPAC name of (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one?
The IUPAC name of (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one (CID 59113726) is (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one?
The canonical SMILES for (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one is CC(=O)C1C(C)[C@H](O)C(=O)N1C.
What is the InChIKey of (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one?
The InChIKey is KIOAXYYOTSXBKJ-QURAEUELSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6(5(2)10)9(3)8(12)7(4)11/h4,6-7,11H,1-3H3/t4?,6?,7-/m0/s1.
What are the key properties of (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one?
(3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one has a molecular weight of 171.20 g/mol, XLogP of -0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-acetyl-3-hydroxy-1,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 59113726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).