methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate

C12H14BrNO2 — CID 112581474

IUPACmethyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-8-3-4-9(7-10(8)13)14-6-5-11(14)12(15)16-2/h3-4,7,11H,5-6H2,1-2H3
InChIKeyPVSPAHYNBPONTQ-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.51
Rot. Bonds2

About methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate

methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate (PubChem CID 112581474) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
PubChem CID112581474
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namemethyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-8-3-4-9(7-10(8)13)14-6-5-11(14)12(15)16-2/h3-4,7,11H,5-6H2,1-2H3
InChIKeyPVSPAHYNBPONTQ-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
CID 112581507
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate
CID 112581619
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
CID 112581145
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
CID 112581140
methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate
CID 107802150
methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate
CID 112581386
methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
CID 112581128
methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
CID 112581497
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
CID 114044954
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate (CID 112581474) is methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1ccc(C)c(Br)c1.
What is the InChIKey of methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate?
The InChIKey is PVSPAHYNBPONTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-3-4-9(7-10(8)13)14-6-5-11(14)12(15)16-2/h3-4,7,11H,5-6H2,1-2H3.
What are the key properties of methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate?
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate has a molecular weight of 284.15 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).