methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C13H16FNO4 — CID 65142670

IUPACmethyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(17)15-10-7-8(14)5-6-9(10)11(16)18-4/h5-7H,1-4H3,(H,15,17)
InChIKeyFCNJVZZJIPEERA-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.96
Rot. Bonds2

About methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 65142670) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID65142670
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Namemethyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(17)15-10-7-8(14)5-6-9(10)11(16)18-4/h5-7H,1-4H3,(H,15,17)
InChIKeyFCNJVZZJIPEERA-UHFFFAOYSA-N
XLogP2.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate 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

tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
methyl 4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388774
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
CID 58542051
methyl 4-fluoro-2-[(4-iodobenzoyl)amino]benzoate
CID 60787444
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
methyl 2-[(4-aminobenzoyl)amino]-4-fluorobenzoate
CID 43713810
methyl 2-[(1-aminocyclopropanecarbonyl)amino]-4-fluorobenzoate
CID 65464443
tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate
CID 130116518
methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 177331943
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 65142670) is methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COC(=O)c1ccc(F)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is FCNJVZZJIPEERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,3)19-12(17)15-10-7-8(14)5-6-9(10)11(16)18-4/h5-7H,1-4H3,(H,15,17).
What are the key properties of methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 269.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 65142670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).