1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone

C14H22N2O — CID 66211602

IUPAC1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone
SMILESO=C(CC1=CCCCC1)N1CC2CNCC2C1
InChIInChI=1S/C14H22N2O/c17-14(6-11-4-2-1-3-5-11)16-9-12-7-15-8-13(12)10-16/h4,12-13,15H,1-3,5-10H2
InChIKeyBDWJMJXGBHYMIN-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.55
Rot. Bonds2

About 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone (PubChem CID 66211602) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone
PubChem CID66211602
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone
SMILESO=C(CC1=CCCCC1)N1CC2CNCC2C1
InChIInChI=1S/C14H22N2O/c17-14(6-11-4-2-1-3-5-11)16-9-12-7-15-8-13(12)10-16/h4,12-13,15H,1-3,5-10H2
InChIKeyBDWJMJXGBHYMIN-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone?
The IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone (CID 66211602) is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone.
What is the SMILES notation for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone?
The canonical SMILES for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone is O=C(CC1=CCCCC1)N1CC2CNCC2C1.
What is the InChIKey of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone?
The InChIKey is BDWJMJXGBHYMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c17-14(6-11-4-2-1-3-5-11)16-9-12-7-15-8-13(12)10-16/h4,12-13,15H,1-3,5-10H2.
What are the key properties of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone?
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone has a molecular weight of 234.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(cyclohexen-1-yl)ethanone is sourced from PubChem (CID 66211602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).