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

C10H15N — CID 139250154

IUPAC(3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC1=C\C[C@H]2CNC[C@H]2/C=C\C/1
InChIInChI=1S/C10H15N/c1-2-4-6-10-8-11-7-9(10)5-3-1/h1,3-4,6,9-11H,2,5,7-8H2/b3-1-,6-4-/t9-,10+/m0/s1
InChIKeyAJOHVZVPSDYQNW-CEWQCNBESA-N
MW149.24 g/mol
LogP1.73
Rot. Bonds

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

(3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole (PubChem CID 139250154) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is (3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole
PubChem CID139250154
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name(3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC1=C\C[C@H]2CNC[C@H]2/C=C\C/1
InChIInChI=1S/C10H15N/c1-2-4-6-10-8-11-7-9(10)5-3-1/h1,3-4,6,9-11H,2,5,7-8H2/b3-1-,6-4-/t9-,10+/m0/s1
InChIKeyAJOHVZVPSDYQNW-CEWQCNBESA-N
XLogP1.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 51.73
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)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole?
The IUPAC name of (3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole (CID 139250154) is (3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole.
What is the SMILES notation for (3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole?
The canonical SMILES for (3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole is C1=C\C[C@H]2CNC[C@H]2/C=C\C/1.
What is the InChIKey of (3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole?
The InChIKey is AJOHVZVPSDYQNW-CEWQCNBESA-N. The full InChI is InChI=1S/C10H15N/c1-2-4-6-10-8-11-7-9(10)5-3-1/h1,3-4,6,9-11H,2,5,7-8H2/b3-1-,6-4-/t9-,10+/m0/s1.
What are the key properties of (3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole?
(3aR,5Z,8Z,9aS)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole has a molecular weight of 149.24 g/mol, XLogP of 1.73, 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)-2,3,3a,4,7,9a-hexahydro-1H-cycloocta[c]pyrrole is sourced from PubChem (CID 139250154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).