methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate

C14H16N4O3 — CID 20716116

IUPACmethyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)C1(C)C(CN=[N+]=[N-])C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C14H16N4O3/c1-9-4-6-10(7-5-9)18-12(19)11(8-16-17-15)14(18,2)13(20)21-3/h4-7,11H,8H2,1-3H3
InChIKeyLQMJMNZSQWNMIE-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.20
Rot. Bonds4

About methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate

methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate (PubChem CID 20716116) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate
PubChem CID20716116
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)C1(C)C(CN=[N+]=[N-])C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C14H16N4O3/c1-9-4-6-10(7-5-9)18-12(19)11(8-16-17-15)14(18,2)13(20)21-3/h4-7,11H,8H2,1-3H3
InChIKeyLQMJMNZSQWNMIE-UHFFFAOYSA-N
XLogP2.20
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate (CID 20716116) is methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate is COC(=O)C1(C)C(CN=[N+]=[N-])C(=O)N1c1ccc(C)cc1.
What is the InChIKey of methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is LQMJMNZSQWNMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-4-6-10(7-5-9)18-12(19)11(8-16-17-15)14(18,2)13(20)21-3/h4-7,11H,8H2,1-3H3.
What are the key properties of methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate?
methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 20716116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).