methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate

C22H23NO2 — CID 102172690

IUPACmethyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate
SMILESC=C(c1ccc(C(C)(C)C)cc1)c1cc(C(=O)OC)c2ccccn12
InChIInChI=1S/C22H23NO2/c1-15(16-9-11-17(12-10-16)22(2,3)4)20-14-18(21(24)25-5)19-8-6-7-13-23(19)20/h6-14H,1H2,2-5H3
InChIKeyCHKQZXXJLXEXSY-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.08
Rot. Bonds3

About methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate

methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate (PubChem CID 102172690) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate
PubChem CID102172690
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namemethyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate
SMILESC=C(c1ccc(C(C)(C)C)cc1)c1cc(C(=O)OC)c2ccccn12
InChIInChI=1S/C22H23NO2/c1-15(16-9-11-17(12-10-16)22(2,3)4)20-14-18(21(24)25-5)19-8-6-7-13-23(19)20/h6-14H,1H2,2-5H3
InChIKeyCHKQZXXJLXEXSY-UHFFFAOYSA-N
XLogP5.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-methylbenzoyl)indolizine-1-carboxylate
CID 51056212
methyl 3-(3-methylbenzoyl)indolizine-1-carboxylate
CID 54764304
methyl 3-chloroindolizine-1-carboxylate
CID 102287159
methyl 3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]indolizine-1-carboxylate
CID 21245060
methyl 1-cyanoindolizine-3-carboxylate
CID 11127276
ethyl 3-(18O)benzoylindolizine-1-carboxylate
CID 154722794
methyl 3-(4-methoxyphenyl)-4-oxoquinolizine-1-carboxylate
CID 101390066
tert-butyl 3-chloroindolizine-1-carboxylate
CID 141195530
3-(4-methoxybenzoyl)-N-phenylindolizine-1-carboxamide
CID 132502558
methyl 5-methylindolizine-8-carboxylate
CID 134433925
3-benzoylindolizine-1-carboxylic acid
CID 71356515
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate?
The IUPAC name of methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate (CID 102172690) is methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate.
What is the SMILES notation for methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate?
The canonical SMILES for methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate is C=C(c1ccc(C(C)(C)C)cc1)c1cc(C(=O)OC)c2ccccn12.
What is the InChIKey of methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate?
The InChIKey is CHKQZXXJLXEXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-15(16-9-11-17(12-10-16)22(2,3)4)20-14-18(21(24)25-5)19-8-6-7-13-23(19)20/h6-14H,1H2,2-5H3.
What are the key properties of methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate?
methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate is sourced from PubChem (CID 102172690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).