methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate

C13H16BrNO2 — CID 112581619

IUPACmethyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1c(C)cc(C)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-8-6-9(2)12(10(14)7-8)15-5-4-11(15)13(16)17-3/h6-7,11H,4-5H2,1-3H3
InChIKeyFSTLGVNJJXJBDF-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.82
Rot. Bonds2

About methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate

methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate (PubChem CID 112581619) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate
PubChem CID112581619
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1c(C)cc(C)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-8-6-9(2)12(10(14)7-8)15-5-4-11(15)13(16)17-3/h6-7,11H,4-5H2,1-3H3
InChIKeyFSTLGVNJJXJBDF-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
CID 112581497
methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
CID 112581128
methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
CID 112581507
methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
CID 114044954
methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
CID 112581117
methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 60597140
methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 2402497
methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate
CID 112581498
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate
CID 117009891

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate (CID 112581619) is methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1c(C)cc(C)cc1Br.
What is the InChIKey of methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate?
The InChIKey is FSTLGVNJJXJBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8-6-9(2)12(10(14)7-8)15-5-4-11(15)13(16)17-3/h6-7,11H,4-5H2,1-3H3.
What are the key properties of methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate?
methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).