methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate

C18H23NO3 — CID 20777060

IUPACmethyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate
SMILESCOC(=O)C1CCCC2CC(C)(c3ccc(C)cc3)C(=O)N21
InChIInChI=1S/C18H23NO3/c1-12-7-9-13(10-8-12)18(2)11-14-5-4-6-15(16(20)22-3)19(14)17(18)21/h7-10,14-15H,4-6,11H2,1-3H3
InChIKeyBNIMSLBDJMDFQB-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate

methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate (PubChem CID 20777060) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate
PubChem CID20777060
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate
SMILESCOC(=O)C1CCCC2CC(C)(c3ccc(C)cc3)C(=O)N21
InChIInChI=1S/C18H23NO3/c1-12-7-9-13(10-8-12)18(2)11-14-5-4-6-15(16(20)22-3)19(14)17(18)21/h7-10,14-15H,4-6,11H2,1-3H3
InChIKeyBNIMSLBDJMDFQB-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate?
The IUPAC name of methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate (CID 20777060) is methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate.
What is the SMILES notation for methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate?
The canonical SMILES for methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate is COC(=O)C1CCCC2CC(C)(c3ccc(C)cc3)C(=O)N21.
What is the InChIKey of methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate?
The InChIKey is BNIMSLBDJMDFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-7-9-13(10-8-12)18(2)11-14-5-4-6-15(16(20)22-3)19(14)17(18)21/h7-10,14-15H,4-6,11H2,1-3H3.
What are the key properties of methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate?
methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(4-methylphenyl)-3-oxo-1,5,6,7,8,8a-hexahydroindolizine-5-carboxylate is sourced from PubChem (CID 20777060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).