methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C13H15F2NO4 — CID 177331943

IUPACmethyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H15F2NO4/c1-13(2,3)20-12(18)16-9-6-7(11(17)19-4)5-8(14)10(9)15/h5-6H,1-4H3,(H,16,18)
InChIKeyASQWQAFGJIHKCY-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.10
Rot. Bonds2

About methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 177331943) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID177331943
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Namemethyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H15F2NO4/c1-13(2,3)20-12(18)16-9-6-7(11(17)19-4)5-8(14)10(9)15/h5-6H,1-4H3,(H,16,18)
InChIKeyASQWQAFGJIHKCY-UHFFFAOYSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2,3-difluoro-5-methoxyphenyl)carbamate
CID 67813213
tert-butyl N-[2,3-difluoro-5-(2-hydroxypropan-2-yl)phenyl]carbamate
CID 117113919
methyl 6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 178148126
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate
CID 117111440
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
tert-butyl N-(2,3-difluoro-5-piperidin-4-ylphenyl)carbamate
CID 117116565
methyl 6-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142743369
methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 178141759
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 177331943) is methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COC(=O)c1cc(F)c(F)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is ASQWQAFGJIHKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-13(2,3)20-12(18)16-9-6-7(11(17)19-4)5-8(14)10(9)15/h5-6H,1-4H3,(H,16,18).
What are the key properties of methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 287.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 177331943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).