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

C12H19NO — CID 101260106

IUPAC(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESC=C1C[C@H]2CC(=O)C[C@H](C(C)C)N2C1
InChIInChI=1S/C12H19NO/c1-8(2)12-6-11(14)5-10-4-9(3)7-13(10)12/h8,10,12H,3-7H2,1-2H3/t10-,12+/m0/s1
InChIKeyNLQOFAZZBMHRHO-CMPLNLGQSA-N
MW193.29 g/mol
LogP2.00
Rot. Bonds1

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

(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one (PubChem CID 101260106) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one.

Molecular Properties

Compound Name(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one
PubChem CID101260106
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one
SMILESC=C1C[C@H]2CC(=O)C[C@H](C(C)C)N2C1
InChIInChI=1S/C12H19NO/c1-8(2)12-6-11(14)5-10-4-9(3)7-13(10)12/h8,10,12H,3-7H2,1-2H3/t10-,12+/m0/s1
InChIKeyNLQOFAZZBMHRHO-CMPLNLGQSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.00
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
(5R,8aS)-5-tert-butyl-2-methylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260107
(5S,8aS)-2-methylidene-5-nonyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260108
(R,Z)-5-Methyl-6-((8R,8aS)-8-methylhexahydroindolizin-6(5H)-ylidene)hexan-2-one
CID 91721006
(8aS)-2-methylene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 57457959
(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
(8aS)-2-propylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 69557565
2-Ethylidene-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 69589128

Frequently Asked Questions

What is the IUPAC name of (5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The IUPAC name of (5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one (CID 101260106) is (5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one.
What is the SMILES notation for (5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The canonical SMILES for (5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one is C=C1C[C@H]2CC(=O)C[C@H](C(C)C)N2C1.
What is the InChIKey of (5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one?
The InChIKey is NLQOFAZZBMHRHO-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19NO/c1-8(2)12-6-11(14)5-10-4-9(3)7-13(10)12/h8,10,12H,3-7H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one?
(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one has a molecular weight of 193.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one is sourced from PubChem (CID 101260106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).