tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate

C19H23NO4 — CID 156878494

IUPACtert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate
SMILESCOC(=O)c1ccc(C#CC2(C)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H23NO4/c1-18(2,3)24-17(22)20-12-19(4,13-20)11-10-14-6-8-15(9-7-14)16(21)23-5/h6-9H,12-13H2,1-5H3
InChIKeyPUIJSXCHETYXOA-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate (PubChem CID 156878494) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate
PubChem CID156878494
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate
SMILESCOC(=O)c1ccc(C#CC2(C)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H23NO4/c1-18(2,3)24-17(22)20-12-19(4,13-20)11-10-14-6-8-15(9-7-14)16(21)23-5/h6-9H,12-13H2,1-5H3
InChIKeyPUIJSXCHETYXOA-UHFFFAOYSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate
CID 67371337
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate
CID 69202063
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
CID 144914031
tert-butyl 4-ethyl-4-(4-methoxycarbonylanilino)piperidine-1-carboxylate
CID 139332288
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate
CID 163980694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate (CID 156878494) is tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate is COC(=O)c1ccc(C#CC2(C)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate?
The InChIKey is PUIJSXCHETYXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-18(2,3)24-17(22)20-12-19(4,13-20)11-10-14-6-8-15(9-7-14)16(21)23-5/h6-9H,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methoxycarbonylphenyl)ethynyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 156878494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).