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

C12H21NO — CID 11790113

IUPAC(3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCCC[C@H]1CC[C@H]2CCCC(=O)N21
InChIInChI=1S/C12H21NO/c1-2-3-5-10-8-9-11-6-4-7-12(14)13(10)11/h10-11H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyMJQPLVDLBFNDLL-WDEREUQCSA-N
MW195.31 g/mol
LogP2.72
Rot. Bonds3

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

(3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 11790113) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID11790113
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCCCC[C@H]1CC[C@H]2CCCC(=O)N21
InChIInChI=1S/C12H21NO/c1-2-3-5-10-8-9-11-6-4-7-12(14)13(10)11/h10-11H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyMJQPLVDLBFNDLL-WDEREUQCSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 11790113) is (3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CCCC[C@H]1CC[C@H]2CCCC(=O)N21.
What is the InChIKey of (3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is MJQPLVDLBFNDLL-WDEREUQCSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-5-10-8-9-11-6-4-7-12(14)13(10)11/h10-11H,2-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 195.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 11790113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).