(3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole

C13H21N — CID 139250156

IUPAC(3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESCC(C)[C@H]1/C=C\C[C@H]2CNC[C@H]2/C=C\1
InChIInChI=1S/C13H21N/c1-10(2)11-4-3-5-12-8-14-9-13(12)7-6-11/h3-4,6-7,10-14H,5,8-9H2,1-2H3/b4-3-,7-6-/t11-,12-,13+/m0/s1
InChIKeyXJEIREBVDWMREN-PFQSCWPISA-N
MW191.32 g/mol
LogP2.61
Rot. Bonds1

About (3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole

(3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole (PubChem CID 139250156) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
PubChem CID139250156
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESCC(C)[C@H]1/C=C\C[C@H]2CNC[C@H]2/C=C\1
InChIInChI=1S/C13H21N/c1-10(2)11-4-3-5-12-8-14-9-13(12)7-6-11/h3-4,6-7,10-14H,5,8-9H2,1-2H3/b4-3-,7-6-/t11-,12-,13+/m0/s1
InChIKeyXJEIREBVDWMREN-PFQSCWPISA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.61
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-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The IUPAC name of (3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole (CID 139250156) is (3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole.
What is the SMILES notation for (3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The canonical SMILES for (3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole is CC(C)[C@H]1/C=C\C[C@H]2CNC[C@H]2/C=C\1.
What is the InChIKey of (3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The InChIKey is XJEIREBVDWMREN-PFQSCWPISA-N. The full InChI is InChI=1S/C13H21N/c1-10(2)11-4-3-5-12-8-14-9-13(12)7-6-11/h3-4,6-7,10-14H,5,8-9H2,1-2H3/b4-3-,7-6-/t11-,12-,13+/m0/s1.
What are the key properties of (3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
(3aS,4Z,6S,7Z,9aR)-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole has a molecular weight of 191.32 g/mol, XLogP of 2.61, 1 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-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole is sourced from PubChem (CID 139250156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).