(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one

C13H21NO — CID 101260107

IUPAC(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESC=C1C[C@H]2CC(=O)C[C@H](C(C)(C)C)N2C1
InChIInChI=1S/C13H21NO/c1-9-5-10-6-11(15)7-12(13(2,3)4)14(10)8-9/h10,12H,1,5-8H2,2-4H3/t10-,12+/m0/s1
InChIKeySHEMUTICBAKHFP-CMPLNLGQSA-N
MW207.32 g/mol
LogP2.39
Rot. Bonds

About (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one

(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one (PubChem CID 101260107) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one.

Molecular Properties

Compound Name(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
PubChem CID101260107
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESC=C1C[C@H]2CC(=O)C[C@H](C(C)(C)C)N2C1
InChIInChI=1S/C13H21NO/c1-9-5-10-6-11(15)7-12(13(2,3)4)14(10)8-9/h10,12H,1,5-8H2,2-4H3/t10-,12+/m0/s1
InChIKeySHEMUTICBAKHFP-CMPLNLGQSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S,8aS)-2-methylidene-5-propyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 11333013
(5R,8aR)-5-cyclohexyl-1-ethenylidene-2,3,5,6,8,8a-hexahydroindolizin-7-one
CID 11514288
(5S,8aR)-1-ethenylidene-5-hexyl-2,3,5,6,8,8a-hexahydroindolizin-7-one
CID 12191945
1-[(2R)-8-methyl-2-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 91303451
(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260106
(5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260108
(1R,7S,8R)-7-methyl-2-methylidene-4-azatricyclo[5.2.2.04,8]undecan-10-one
CID 11708200
(8aS)-2-methylene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457959
(8aS)-2,2-Dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-one
CID 57457960
(2Z,8aS)-2-ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457962
(2Z,8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457967
(8aS)-2-ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 58718244

Frequently Asked Questions

What is the IUPAC name of (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The IUPAC name of (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one (CID 101260107) is (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one.
What is the SMILES notation for (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The canonical SMILES for (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one is C=C1C[C@H]2CC(=O)C[C@H](C(C)(C)C)N2C1.
What is the InChIKey of (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The InChIKey is SHEMUTICBAKHFP-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H21NO/c1-9-5-10-6-11(15)7-12(13(2,3)4)14(10)8-9/h10,12H,1,5-8H2,2-4H3/t10-,12+/m0/s1.
What are the key properties of (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one?
(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one has a molecular weight of 207.32 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one is sourced from PubChem (CID 101260107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).