1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one

C9H13NO2 — CID 176716114

IUPAC1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1C(C)=O
InChIInChI=1S/C9H13NO2/c1-3-9(12)10-6-4-5-8(10)7(2)11/h3,8H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyBMDZVJYWZPFEBJ-QMMMGPOBSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds2

About 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176716114) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID176716114
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1C(C)=O
InChIInChI=1S/C9H13NO2/c1-3-9(12)10-6-4-5-8(10)7(2)11/h3,8H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyBMDZVJYWZPFEBJ-QMMMGPOBSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
CID 59063523
2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate
CID 14282278
1-[(2R)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 45113887
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
1-[(2R)-1-acetylpiperidin-2-yl]ethanone
CID 58356057
2-methyl-1-prop-2-enoylpiperidine-3-carboxylic acid
CID 130979256
N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]formamide
CID 171566777
1-(2-acetylpyrrolidin-1-yl)-2-aminoethanone;ethane
CID 166119423
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
1-(2-acetylpiperidin-1-yl)-2-methylpropan-1-one;ethane;prop-1-ene
CID 142110127
3-methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 107069723
CID 157325729
CID 157325729

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one (CID 176716114) is 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1C(C)=O.
What is the InChIKey of 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BMDZVJYWZPFEBJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-9(12)10-6-4-5-8(10)7(2)11/h3,8H,1,4-6H2,2H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 167.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176716114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).