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

C12H19N — CID 139250161

IUPAC(3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole
SMILESC[C@H]1/C=C\C[C@@]2(C)CNC[C@H]2/C=C\1
InChIInChI=1S/C12H19N/c1-10-4-3-7-12(2)9-13-8-11(12)6-5-10/h3-6,10-11,13H,7-9H2,1-2H3/b4-3-,6-5-/t10-,11+,12-/m0/s1
InChIKeyBOQZCCQVJQJOQD-FCVDZRBDSA-N
MW177.29 g/mol
LogP2.36
Rot. Bonds

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

(3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole (PubChem CID 139250161) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole
PubChem CID139250161
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole
SMILESC[C@H]1/C=C\C[C@@]2(C)CNC[C@H]2/C=C\1
InChIInChI=1S/C12H19N/c1-10-4-3-7-12(2)9-13-8-11(12)6-5-10/h3-6,10-11,13H,7-9H2,1-2H3/b4-3-,6-5-/t10-,11+,12-/m0/s1
InChIKeyBOQZCCQVJQJOQD-FCVDZRBDSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole?
The IUPAC name of (3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole (CID 139250161) is (3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole.
What is the SMILES notation for (3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole?
The canonical SMILES for (3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole is C[C@H]1/C=C\C[C@@]2(C)CNC[C@H]2/C=C\1.
What is the InChIKey of (3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole?
The InChIKey is BOQZCCQVJQJOQD-FCVDZRBDSA-N. The full InChI is InChI=1S/C12H19N/c1-10-4-3-7-12(2)9-13-8-11(12)6-5-10/h3-6,10-11,13H,7-9H2,1-2H3/b4-3-,6-5-/t10-,11+,12-/m0/s1.
What are the key properties of (3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole?
(3aS,4Z,6S,7Z,9aR)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[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)-6,9a-dimethyl-1,2,3,3a,6,9-hexahydrocycloocta[c]pyrrole is sourced from PubChem (CID 139250161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).