1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione

C11H17NO2 — CID 115559837

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC2CCCC2C1
InChIInChI=1S/C11H17NO2/c1-8(13)5-11(14)12-6-9-3-2-4-10(9)7-12/h9-10H,2-7H2,1H3
InChIKeyOBUDNFMWZCVLLC-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.22
Rot. Bonds2

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione (PubChem CID 115559837) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione
PubChem CID115559837
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC2CCCC2C1
InChIInChI=1S/C11H17NO2/c1-8(13)5-11(14)12-6-9-3-2-4-10(9)7-12/h9-10H,2-7H2,1H3
InChIKeyOBUDNFMWZCVLLC-UHFFFAOYSA-N
XLogP1.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione 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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(methylamino)propan-1-one
CID 115559774
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butane-1,3-dione
CID 81200263
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylbutan-1-one
CID 110867840
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135
1-(3-cyclobutylazetidin-1-yl)-2-hydroxyethanone
CID 131131784
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 141181267
1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 60950466
1-(3-cyclopentylpiperidin-1-yl)ethanone
CID 91592675
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione (CID 115559837) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione is CC(=O)CC(=O)N1CC2CCCC2C1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione?
The InChIKey is OBUDNFMWZCVLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-8(13)5-11(14)12-6-9-3-2-4-10(9)7-12/h9-10H,2-7H2,1H3.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione has a molecular weight of 195.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butane-1,3-dione is sourced from PubChem (CID 115559837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).