chempirical

4-[(tert-Butoxycarbonylamino)methyl]benzoic acid

C13H17NO4CAS 33233-67-9251.28 g/mol

Open in Covalent MOL file
OONHOOH
CarbamateCarboxylic acid

Properties

Molecular formula
C13H17NO4
Molar mass
251.28 g/mol
Exact mass
251.1158 Da
logP
2.41Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
33233-67-9
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C(=O)O
InChIKey
LNKHBRDWRIIROP-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)

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Names and synonyms

1 names
  • 4-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid

Work with 4-[(tert-Butoxycarbonylamino)methyl]benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-464 % similar Boc-4-abz-oh66493-39-864 % similar tert-Butyl N-[(4-aminophenyl)methyl]carbamate94838-55-864 % similar 4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid489446-42-664 % similar 4-(Fmoc-aminomethyl)benzoic acid164470-64-853 % similar N-Boc-tyramine64318-28-152 % similar tert-Butyl N-((3-(aminomethyl)phenyl)methyl)carbamate108467-99-852 % similar Boc-3-aminobenzoic acid111331-82-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester105151-39-1 Benzyloxycarbonyl-L-valine1149-26-4 Boc-3-aminomethylbenzoic acid117445-22-4 Dipropyl isocinchomeronate136-45-8 Cbz-D-valine1685-33-2 N-((Phenylmethoxy)carbonyl)norvaline21691-43-0 (S)-2-(((Benzyloxy)carbonyl)amino)pentanoic acid21691-44-1 5-(Carbobenzoxyamino)valeric acid23135-50-4

Elsewhere

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