(3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole

C12H19N — CID 139250158

IUPAC(3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC/C1=C/[C@@H]2CNC[C@@H]2C/C=C\[C@@H]1C
InChIInChI=1S/C12H19N/c1-9-4-3-5-11-7-13-8-12(11)6-10(9)2/h3-4,6,9,11-13H,5,7-8H2,1-2H3/b4-3-,10-6-/t9-,11-,12+/m0/s1
InChIKeyPKZJNQFGVYWIPP-ZNQOSIPMSA-N
MW177.29 g/mol
LogP2.36
Rot. Bonds

About (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole

(3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole (PubChem CID 139250158) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
PubChem CID139250158
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC/C1=C/[C@@H]2CNC[C@@H]2C/C=C\[C@@H]1C
InChIInChI=1S/C12H19N/c1-9-4-3-5-11-7-13-8-12(11)6-10(9)2/h3-4,6,9,11-13H,5,7-8H2,1-2H3/b4-3-,10-6-/t9-,11-,12+/m0/s1
InChIKeyPKZJNQFGVYWIPP-ZNQOSIPMSA-N
XLogP2.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The IUPAC name of (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole (CID 139250158) is (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole.
What is the SMILES notation for (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The canonical SMILES for (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole is C/C1=C/[C@@H]2CNC[C@@H]2C/C=C\[C@@H]1C.
What is the InChIKey of (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The InChIKey is PKZJNQFGVYWIPP-ZNQOSIPMSA-N. The full InChI is InChI=1S/C12H19N/c1-9-4-3-5-11-7-13-8-12(11)6-10(9)2/h3-4,6,9,11-13H,5,7-8H2,1-2H3/b4-3-,10-6-/t9-,11-,12+/m0/s1.
What are the key properties of (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
(3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole has a molecular weight of 177.29 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4Z,6S,7Z,9aR)-5,6-dimethyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole is sourced from PubChem (CID 139250158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).