methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate

C14H18BrNO2 — CID 116944322

IUPACmethyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(N)c2cc(Br)ccc2C)CCC1
InChIInChI=1S/C14H18BrNO2/c1-9-4-5-10(15)8-11(9)12(16)14(6-3-7-14)13(17)18-2/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyDALYWPNKUJJQDG-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.10
Rot. Bonds3

About methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate

methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate (PubChem CID 116944322) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate
PubChem CID116944322
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(N)c2cc(Br)ccc2C)CCC1
InChIInChI=1S/C14H18BrNO2/c1-9-4-5-10(15)8-11(9)12(16)14(6-3-7-14)13(17)18-2/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyDALYWPNKUJJQDG-UHFFFAOYSA-N
XLogP3.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate
CID 116944321
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
methyl 1-[amino-(2-fluorophenyl)methyl]cyclobutane-1-carboxylate
CID 116944325
1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944108
methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
CID 116944302
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024
methyl 2-(5-bromo-2-methylphenyl)-2-(methylamino)acetate
CID 116857044
methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate
CID 116860631
methyl 1-[methylamino-(2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116959124
methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
CID 115247224
methyl 1-(1-aminoethyl)cyclobutane-1-carboxylate
CID 115012255
2-amino-2-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 116851346

Frequently Asked Questions

What is the IUPAC name of methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate (CID 116944322) is methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate is COC(=O)C1(C(N)c2cc(Br)ccc2C)CCC1.
What is the InChIKey of methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate?
The InChIKey is DALYWPNKUJJQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-4-5-10(15)8-11(9)12(16)14(6-3-7-14)13(17)18-2/h4-5,8,12H,3,6-7,16H2,1-2H3.
What are the key properties of methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate?
methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116944322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).