1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone

C9H13NO2 — CID 142269029

IUPAC1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone
SMILESC=C1CC(C(C)=O)N(C(C)=O)C1
InChIInChI=1S/C9H13NO2/c1-6-4-9(7(2)11)10(5-6)8(3)12/h9H,1,4-5H2,2-3H3
InChIKeyHOBGWMRFIMFKJO-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds1

About 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone

1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone (PubChem CID 142269029) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone
PubChem CID142269029
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone
SMILESC=C1CC(C(C)=O)N(C(C)=O)C1
InChIInChI=1S/C9H13NO2/c1-6-4-9(7(2)11)10(5-6)8(3)12/h9H,1,4-5H2,2-3H3
InChIKeyHOBGWMRFIMFKJO-UHFFFAOYSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
1-acetyl-4-methylidenepiperidine-2-carboxylic acid
CID 167716664
ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
1-(2-methyl-4-methylidenepiperidin-1-yl)ethanone
CID 134165353
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 42553065
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
1-(2-acetyl-4-methylidenecyclopentyl)ethanone
CID 13218158
(5S)-5-acetyl-1-propanoylpyrrolidin-3-one
CID 142269087
methyl 1-methyl-4-methylidenepyrrolidine-2-carboxylate;hydrochloride
CID 175398230
(2S)-2-(2-cyanoacetyl)-4-methylidenepyrrolidine-1-carboxylic acid
CID 57173924
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
ethyl (2R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-methylidenepyrrolidine-2-carboxylate
CID 102465771

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone?
The IUPAC name of 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone (CID 142269029) is 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone.
What is the SMILES notation for 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone?
The canonical SMILES for 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone is C=C1CC(C(C)=O)N(C(C)=O)C1.
What is the InChIKey of 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone?
The InChIKey is HOBGWMRFIMFKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-4-9(7(2)11)10(5-6)8(3)12/h9H,1,4-5H2,2-3H3.
What are the key properties of 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone?
1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone has a molecular weight of 167.21 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone is sourced from PubChem (CID 142269029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).