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

C12H19N — CID 139250163

IUPAC(3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole
SMILESC/C1=C/[C@@H]2CNC[C@]2(C)C/C=C\C1
InChIInChI=1S/C12H19N/c1-10-5-3-4-6-12(2)9-13-8-11(12)7-10/h3-4,7,11,13H,5-6,8-9H2,1-2H3/b4-3-,10-7-/t11-,12+/m1/s1
InChIKeyXKRWBECMNMFXRU-CPUQFUTFSA-N
MW177.29 g/mol
LogP2.51
Rot. Bonds

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

(3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole (PubChem CID 139250163) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole
PubChem CID139250163
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole
SMILESC/C1=C/[C@@H]2CNC[C@]2(C)C/C=C\C1
InChIInChI=1S/C12H19N/c1-10-5-3-4-6-12(2)9-13-8-11(12)7-10/h3-4,7,11,13H,5-6,8-9H2,1-2H3/b4-3-,10-7-/t11-,12+/m1/s1
InChIKeyXKRWBECMNMFXRU-CPUQFUTFSA-N
XLogP2.51
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 ≤ 52.51
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,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole?
The IUPAC name of (3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole (CID 139250163) is (3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole.
What is the SMILES notation for (3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole?
The canonical SMILES for (3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole is C/C1=C/[C@@H]2CNC[C@]2(C)C/C=C\C1.
What is the InChIKey of (3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole?
The InChIKey is XKRWBECMNMFXRU-CPUQFUTFSA-N. The full InChI is InChI=1S/C12H19N/c1-10-5-3-4-6-12(2)9-13-8-11(12)7-10/h3-4,7,11,13H,5-6,8-9H2,1-2H3/b4-3-,10-7-/t11-,12+/m1/s1.
What are the key properties of (3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole?
(3aR,5Z,8Z,9aS)-3a,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole has a molecular weight of 177.29 g/mol, XLogP of 2.51, 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,8-dimethyl-1,2,3,4,7,9a-hexahydrocycloocta[c]pyrrole is sourced from PubChem (CID 139250163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).