2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

C14H18BrNO4 — CID 59404716

IUPAC2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16(4)8-9-5-6-10(12(17)18)11(15)7-9/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyKTQOVIRNKBXHDM-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.51
Rot. Bonds3

About 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (PubChem CID 59404716) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
PubChem CID59404716
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16(4)8-9-5-6-10(12(17)18)11(15)7-9/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyKTQOVIRNKBXHDM-UHFFFAOYSA-N
XLogP3.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385087
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-methyl-N-[(1-oxo-2,3-dihydroinden-5-yl)methyl]carbamate
CID 118875925
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
CID 176508120
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 171418956
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
CID 59439411
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate
CID 131728336
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (CID 59404716) is 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)c(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The InChIKey is KTQOVIRNKBXHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16(4)8-9-5-6-10(12(17)18)11(15)7-9/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid has a molecular weight of 344.21 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 59404716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).