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

C13H15BrFNO2 — CID 116944321

IUPACmethyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(N)c2cc(Br)ccc2F)CCC1
InChIInChI=1S/C13H15BrFNO2/c1-18-12(17)13(5-2-6-13)11(16)9-7-8(14)3-4-10(9)15/h3-4,7,11H,2,5-6,16H2,1H3
InChIKeyZDIUSKASMCXWKR-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.93
Rot. Bonds3

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

methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate (PubChem CID 116944321) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate
PubChem CID116944321
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Namemethyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(N)c2cc(Br)ccc2F)CCC1
InChIInChI=1S/C13H15BrFNO2/c1-18-12(17)13(5-2-6-13)11(16)9-7-8(14)3-4-10(9)15/h3-4,7,11H,2,5-6,16H2,1H3
InChIKeyZDIUSKASMCXWKR-UHFFFAOYSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[amino-(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116944322
1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944108
methyl 1-[amino-(2-fluorophenyl)methyl]cyclobutane-1-carboxylate
CID 116944325
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
(5-bromo-2-fluorophenyl)-(1-ethoxycyclopentyl)methanamine
CID 116761622
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
methyl 1-(5-bromo-2-fluorobenzoyl)cyclopropane-1-carboxylate
CID 116922178
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232

Frequently Asked Questions

What is the IUPAC name of methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate (CID 116944321) is methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate is COC(=O)C1(C(N)c2cc(Br)ccc2F)CCC1.
What is the InChIKey of methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate?
The InChIKey is ZDIUSKASMCXWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-18-12(17)13(5-2-6-13)11(16)9-7-8(14)3-4-10(9)15/h3-4,7,11H,2,5-6,16H2,1H3.
What are the key properties of methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate?
methyl 1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylate has a molecular weight of 316.17 g/mol, XLogP of 2.93, 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-fluorophenyl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116944321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).