(3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one

C15H27NO — CID 10421678

IUPAC(3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILESCCCC[C@@H]1CC[C@H]2CC(=O)C[C@H](CCC)N12
InChIInChI=1S/C15H27NO/c1-3-5-7-12-8-9-14-11-15(17)10-13(6-4-2)16(12)14/h12-14H,3-11H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyZMGNRKJKPIFROD-RDBSUJKOSA-N
MW237.39 g/mol
LogP3.54
Rot. Bonds5

About (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one

(3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (PubChem CID 10421678) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.

Molecular Properties

Compound Name(3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
PubChem CID10421678
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILESCCCC[C@@H]1CC[C@H]2CC(=O)C[C@H](CCC)N12
InChIInChI=1S/C15H27NO/c1-3-5-7-12-8-9-14-11-15(17)10-13(6-4-2)16(12)14/h12-14H,3-11H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyZMGNRKJKPIFROD-RDBSUJKOSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The IUPAC name of (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (CID 10421678) is (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.
What is the SMILES notation for (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The canonical SMILES for (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is CCCC[C@@H]1CC[C@H]2CC(=O)C[C@H](CCC)N12.
What is the InChIKey of (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The InChIKey is ZMGNRKJKPIFROD-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H27NO/c1-3-5-7-12-8-9-14-11-15(17)10-13(6-4-2)16(12)14/h12-14H,3-11H2,1-2H3/t12-,13+,14+/m1/s1.
What are the key properties of (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
(3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one has a molecular weight of 237.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8aS)-3-butyl-5-propyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is sourced from PubChem (CID 10421678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).