(3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole

C14H23N — CID 139250159

IUPAC(3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC/C1=C/[C@@H]2CNC[C@@H]2C/C=C\[C@@H]1C(C)C
InChIInChI=1S/C14H23N/c1-10(2)14-6-4-5-12-8-15-9-13(12)7-11(14)3/h4,6-7,10,12-15H,5,8-9H2,1-3H3/b6-4-,11-7-/t12-,13+,14+/m0/s1
InChIKeySGXVXSVFMOKNPZ-YCXVUVKASA-N
MW205.34 g/mol
LogP3.00
Rot. Bonds1

About (3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole

(3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole (PubChem CID 139250159) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is (3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole.

Molecular Properties

Compound Name(3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
PubChem CID139250159
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name(3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole
SMILESC/C1=C/[C@@H]2CNC[C@@H]2C/C=C\[C@@H]1C(C)C
InChIInChI=1S/C14H23N/c1-10(2)14-6-4-5-12-8-15-9-13(12)7-11(14)3/h4,6-7,10,12-15H,5,8-9H2,1-3H3/b6-4-,11-7-/t12-,13+,14+/m0/s1
InChIKeySGXVXSVFMOKNPZ-YCXVUVKASA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The IUPAC name of (3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole (CID 139250159) is (3aS,4Z,6S,7Z,9aR)-5-methyl-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)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The canonical SMILES for (3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole is C/C1=C/[C@@H]2CNC[C@@H]2C/C=C\[C@@H]1C(C)C.
What is the InChIKey of (3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
The InChIKey is SGXVXSVFMOKNPZ-YCXVUVKASA-N. The full InChI is InChI=1S/C14H23N/c1-10(2)14-6-4-5-12-8-15-9-13(12)7-11(14)3/h4,6-7,10,12-15H,5,8-9H2,1-3H3/b6-4-,11-7-/t12-,13+,14+/m0/s1.
What are the key properties of (3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole?
(3aS,4Z,6S,7Z,9aR)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole has a molecular weight of 205.34 g/mol, XLogP of 3.00, 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)-5-methyl-6-propan-2-yl-2,3,3a,6,9,9a-hexahydro-1H-cycloocta[c]pyrrole is sourced from PubChem (CID 139250159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).