(5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine

C12H21N — CID 24873534

IUPAC(5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine
SMILESCCC[C@H]1C=C[C@H](C)[C@H]2CCCN12
InChIInChI=1S/C12H21N/c1-3-5-11-8-7-10(2)12-6-4-9-13(11)12/h7-8,10-12H,3-6,9H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyIBFXDDXLJQDSFV-SDDRHHMPSA-N
MW179.31 g/mol
LogP2.83
Rot. Bonds2

About (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine

(5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine (PubChem CID 24873534) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine.

Molecular Properties

Compound Name(5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine
PubChem CID24873534
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine
SMILESCCC[C@H]1C=C[C@H](C)[C@H]2CCCN12
InChIInChI=1S/C12H21N/c1-3-5-11-8-7-10(2)12-6-4-9-13(11)12/h7-8,10-12H,3-6,9H2,1-2H3/t10-,11-,12+/m0/s1
InChIKeyIBFXDDXLJQDSFV-SDDRHHMPSA-N
XLogP2.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
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 (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine?
The IUPAC name of (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine (CID 24873534) is (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine.
What is the SMILES notation for (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine?
The canonical SMILES for (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine is CCC[C@H]1C=C[C@H](C)[C@H]2CCCN12.
What is the InChIKey of (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine?
The InChIKey is IBFXDDXLJQDSFV-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H21N/c1-3-5-11-8-7-10(2)12-6-4-9-13(11)12/h7-8,10-12H,3-6,9H2,1-2H3/t10-,11-,12+/m0/s1.
What are the key properties of (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine?
(5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine has a molecular weight of 179.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,8aR)-8-methyl-5-propyl-1,2,3,5,8,8a-hexahydroindolizine is sourced from PubChem (CID 24873534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).