methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate

C18H23BrFNO6 — CID 177332221

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(F)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23BrFNO6/c1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)12-9-10(14(22)25-7)8-11(19)13(12)20/h8-9H,1-7H3
InChIKeyVZFDGLBRGIPVQO-UHFFFAOYSA-N
MW448.29 g/mol
LogP5.05
Rot. Bonds2

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate (PubChem CID 177332221) has the molecular formula C18H23BrFNO6 and a molecular weight of 448.29 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate
PubChem CID177332221
Molecular FormulaC18H23BrFNO6
Molecular Weight448.29 g/mol
Exact Mass447.07
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(F)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23BrFNO6/c1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)12-9-10(14(22)25-7)8-11(19)13(12)20/h8-9H,1-7H3
InChIKeyVZFDGLBRGIPVQO-UHFFFAOYSA-N
XLogP5.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.29
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate 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-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157041142
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
CID 57362726
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxybenzoate
CID 71006903
methyl 3-bromo-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 163355429
ethane;methyl 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyridine-6-carboxylate;uranium
CID 144870410
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate
CID 177331102
methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 177331943
methyl 3-bromo-4-methyl-5-(trifluoromethylsulfonyl)benzoate
CID 142587798
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122618961
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate (CID 177332221) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate is COC(=O)c1cc(Br)c(F)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate?
The InChIKey is VZFDGLBRGIPVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFNO6/c1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)12-9-10(14(22)25-7)8-11(19)13(12)20/h8-9H,1-7H3.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate has a molecular weight of 448.29 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate is sourced from PubChem (CID 177332221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).