methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate

C13H15BrO2 — CID 116929677

IUPACmethyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Br)cc2)CCC1
InChIInChI=1S/C13H15BrO2/c1-16-12(15)13(7-2-8-13)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyGWQWISZXXGBTJI-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.33
Rot. Bonds3

About methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate

methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate (PubChem CID 116929677) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate
PubChem CID116929677
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Namemethyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Br)cc2)CCC1
InChIInChI=1S/C13H15BrO2/c1-16-12(15)13(7-2-8-13)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyGWQWISZXXGBTJI-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-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-propylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929692
methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929728
methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929693
methyl 1-[[2-(4-bromophenyl)ethylamino]methyl]cyclopropane-1-carboxylate
CID 115247650
methyl 1-[(3-ethyl-4-methoxyphenyl)methyl]cyclobutane-1-carboxylate
CID 116929708
methyl 4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 71158967
methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate
CID 116997109
methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
CID 115247224
1-[(4-bromophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035058
methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate
CID 103272838
ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 20786311

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate (CID 116929677) is methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate is COC(=O)C1(Cc2ccc(Br)cc2)CCC1.
What is the InChIKey of methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate?
The InChIKey is GWQWISZXXGBTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-16-12(15)13(7-2-8-13)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate?
methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate has a molecular weight of 283.16 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116929677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).