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

C11H17N — CID 139250160

IUPAC(3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole
SMILESC[C@@]12C/C=C\C/C=C\[C@@H]1CNC2
InChIInChI=1S/C11H17N/c1-11-7-5-3-2-4-6-10(11)8-12-9-11/h3-6,10,12H,2,7-9H2,1H3/b5-3-,6-4-/t10-,11+/m1/s1
InChIKeyIJHXULFSYCQOJO-GWJOIRRMSA-N
MW163.26 g/mol
LogP2.12
Rot. Bonds

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

(3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole (PubChem CID 139250160) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole
PubChem CID139250160
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole
SMILESC[C@@]12C/C=C\C/C=C\[C@@H]1CNC2
InChIInChI=1S/C11H17N/c1-11-7-5-3-2-4-6-10(11)8-12-9-11/h3-6,10,12H,2,7-9H2,1H3/b5-3-,6-4-/t10-,11+/m1/s1
InChIKeyIJHXULFSYCQOJO-GWJOIRRMSA-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)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole?
The IUPAC name of (3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole (CID 139250160) is (3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole.
What is the SMILES notation for (3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole?
The canonical SMILES for (3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole is C[C@@]12C/C=C\C/C=C\[C@@H]1CNC2.
What is the InChIKey of (3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole?
The InChIKey is IJHXULFSYCQOJO-GWJOIRRMSA-N. The full InChI is InChI=1S/C11H17N/c1-11-7-5-3-2-4-6-10(11)8-12-9-11/h3-6,10,12H,2,7-9H2,1H3/b5-3-,6-4-/t10-,11+/m1/s1.
What are the key properties of (3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole?
(3aR,5Z,8Z,9aS)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[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)-3a-methyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole is sourced from PubChem (CID 139250160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).