1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione

C9H13NO3 — CID 59063523

IUPAC1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCC[C@H]1C(C)=O
InChIInChI=1S/C9H13NO3/c1-6(11)8-4-3-5-10(8)9(13)7(2)12/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyOIMZRMSHKJAADH-QMMMGPOBSA-N
MW183.21 g/mol
LogP0.16
Rot. Bonds2

About 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione

1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione (PubChem CID 59063523) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
PubChem CID59063523
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CCC[C@H]1C(C)=O
InChIInChI=1S/C9H13NO3/c1-6(11)8-4-3-5-10(8)9(13)7(2)12/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyOIMZRMSHKJAADH-QMMMGPOBSA-N
XLogP0.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-1-acetylpiperidin-2-yl]ethanone
CID 58356057
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114
1-(2-acetylpyrrolidin-1-yl)-2-aminoethanone;ethane
CID 166119423
propyl 1-(2-oxopropanoyl)pyrrolidine-2-carboxylate
CID 20709685
(2S)-1-[(2R)-2-acetylpyrrolidin-1-yl]-2-aminopropan-1-one
CID 59945910
1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione
CID 59968446
2-acetyl-N-methylpyrrolidine-1-carboxamide;2,2-dimethylpropane;ethane
CID 145483080
1-(2-acetylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 58171936
1-[(2S)-1-(4,4-dimethylpent-1-en-2-yl)pyrrolidin-2-yl]ethanone
CID 142882538
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]formamide
CID 171566777
1-[(2R)-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 59945997

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione (CID 59063523) is 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione is CC(=O)C(=O)N1CCC[C@H]1C(C)=O.
What is the InChIKey of 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione?
The InChIKey is OIMZRMSHKJAADH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(11)8-4-3-5-10(8)9(13)7(2)12/h8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione?
1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione has a molecular weight of 183.21 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione is sourced from PubChem (CID 59063523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).