(3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one

C11H19NO2 — CID 59097313

IUPAC(3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(=O)[C@@H]1C(=O)N(C(C)C)[C@H](C)[C@H]1C
InChIInChI=1S/C11H19NO2/c1-6(2)12-8(4)7(3)10(9(5)13)11(12)14/h6-8,10H,1-5H3/t7-,8-,10-/m1/s1
InChIKeyFBEKDOIMDCGWMV-NQMVMOMDSA-N
MW197.28 g/mol
LogP1.47
Rot. Bonds2

About (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one

(3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one (PubChem CID 59097313) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one
PubChem CID59097313
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one
SMILESCC(=O)[C@@H]1C(=O)N(C(C)C)[C@H](C)[C@H]1C
InChIInChI=1S/C11H19NO2/c1-6(2)12-8(4)7(3)10(9(5)13)11(12)14/h6-8,10H,1-5H3/t7-,8-,10-/m1/s1
InChIKeyFBEKDOIMDCGWMV-NQMVMOMDSA-N
XLogP1.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione
CID 141086126
[(4R,5S)-4-methyl-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl] acetate
CID 154236104
(4S)-5-hydroxy-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one
CID 67896747
3-acetyl-1-[bis(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 101372642
3,5-dimethyl-1-propan-2-ylpyrrolidin-2-one
CID 59280236
1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone
CID 45085035
5-hydroxy-4-methyl-1-propan-2-ylpyrrolidin-2-one
CID 134548886
(4R,5S)-5-(hydroxymethyl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one
CID 18640470
1-propan-2-yl-5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 159038205
3-acetyl-1-[bis(trimethylsilyl)methyl]-4,4,5-trimethylpyrrolidin-2-one
CID 102246244
3,4-dimethyl-1-propan-2-ylpyrrolidine-2,5-dione
CID 22957000
4-oxo-1-propan-2-ylazetidine-2-carboxylic acid
CID 84650541

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one (CID 59097313) is (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one is CC(=O)[C@@H]1C(=O)N(C(C)C)[C@H](C)[C@H]1C.
What is the InChIKey of (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is FBEKDOIMDCGWMV-NQMVMOMDSA-N. The full InChI is InChI=1S/C11H19NO2/c1-6(2)12-8(4)7(3)10(9(5)13)11(12)14/h6-8,10H,1-5H3/t7-,8-,10-/m1/s1.
What are the key properties of (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one?
(3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 197.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 59097313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).