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117445-22-4 | Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-
CAS No: 117445-22-4 Catalog No: AG000EC3 MDL No:MFCD00273426
Product Description
Catalog Number:
AG000EC3
Chemical Name:
Benzoic acid, 3-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-
CAS Number:
117445-22-4
Molecular Formula:
C13H17NO4
Molecular Weight:
251.2784
MDL Number:
MFCD00273426
IUPAC Name:
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
InChI:
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-5-4-6-10(7-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChI Key:
MQNHKLMHRZYTBZ-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)NCc1cccc(c1)C(=O)O
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
251.282g/mol
Monoisotopic Mass:
251.116g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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