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

C11H17N — CID 139250155

IUPAC(3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC[C@H]1/C=C\C[C@H]2CNC[C@H]2/C=C\1
InChIInChI=1S/C11H17N/c1-9-3-2-4-10-7-12-8-11(10)6-5-9/h2-3,5-6,9-12H,4,7-8H2,1H3/b3-2-,6-5-/t9-,10-,11+/m0/s1
InChIKeyUJLCDJTUBPHDLQ-VIDLWBJNSA-N
MW163.26 g/mol
LogP1.97
Rot. Bonds

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

(3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole (PubChem CID 139250155) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
PubChem CID139250155
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC[C@H]1/C=C\C[C@H]2CNC[C@H]2/C=C\1
InChIInChI=1S/C11H17N/c1-9-3-2-4-10-7-12-8-11(10)6-5-9/h2-3,5-6,9-12H,4,7-8H2,1H3/b3-2-,6-5-/t9-,10-,11+/m0/s1
InChIKeyUJLCDJTUBPHDLQ-VIDLWBJNSA-N
XLogP1.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The IUPAC name of (3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole (CID 139250155) is (3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole.
What is the SMILES notation for (3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The canonical SMILES for (3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole is C[C@H]1/C=C\C[C@H]2CNC[C@H]2/C=C\1.
What is the InChIKey of (3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The InChIKey is UJLCDJTUBPHDLQ-VIDLWBJNSA-N. The full InChI is InChI=1S/C11H17N/c1-9-3-2-4-10-7-12-8-11(10)6-5-9/h2-3,5-6,9-12H,4,7-8H2,1H3/b3-2-,6-5-/t9-,10-,11+/m0/s1.
What are the key properties of (3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
(3aS,4Z,6S,7Z,9aR)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole has a molecular weight of 163.26 g/mol, XLogP of 1.97, 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)-6-methyl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole is sourced from PubChem (CID 139250155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).