(3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole

C11H17N — CID 139250157

IUPAC(3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC/C1=C/[C@@H]2CNC[C@@H]2C/C=C\C1
InChIInChI=1S/C11H17N/c1-9-4-2-3-5-10-7-12-8-11(10)6-9/h2-3,6,10-12H,4-5,7-8H2,1H3/b3-2-,9-6-/t10-,11+/m0/s1
InChIKeyFDKCDJHWIMQXGJ-VZXLTSOZSA-N
MW163.26 g/mol
LogP2.12
Rot. Bonds

About (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole

(3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole (PubChem CID 139250157) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole
PubChem CID139250157
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC/C1=C/[C@@H]2CNC[C@@H]2C/C=C\C1
InChIInChI=1S/C11H17N/c1-9-4-2-3-5-10-7-12-8-11(10)6-9/h2-3,6,10-12H,4-5,7-8H2,1H3/b3-2-,9-6-/t10-,11+/m0/s1
InChIKeyFDKCDJHWIMQXGJ-VZXLTSOZSA-N
XLogP2.12
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 ≤ 52.12
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 (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole?
The IUPAC name of (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole (CID 139250157) is (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole.
What is the SMILES notation for (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole?
The canonical SMILES for (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole is C/C1=C/[C@@H]2CNC[C@@H]2C/C=C\C1.
What is the InChIKey of (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole?
The InChIKey is FDKCDJHWIMQXGJ-VZXLTSOZSA-N. The full InChI is InChI=1S/C11H17N/c1-9-4-2-3-5-10-7-12-8-11(10)6-9/h2-3,6,10-12H,4-5,7-8H2,1H3/b3-2-,9-6-/t10-,11+/m0/s1.
What are the key properties of (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole?
(3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole has a molecular weight of 163.26 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5Z,8Z,9aS)-8-methyl-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole is sourced from PubChem (CID 139250157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).