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125483-57-0 | Cyclobutanecarboxylic acid, 1-amino-, phenylmethyl ester, 4-methylbenzenesulfonate (9CI)
CAS No: 125483-57-0 Catalog No: AG000NQH MDL No:MFCD29918468
Product Description
Catalog Number:
AG000NQH
Chemical Name:
Cyclobutanecarboxylic acid, 1-amino-, phenylmethyl ester, 4-methylbenzenesulfonate (9CI)
CAS Number:
125483-57-0
Molecular Formula:
C19H23NO5S
Molecular Weight:
377.4546
MDL Number:
MFCD29918468
IUPAC Name:
benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C12H15NO2.C7H8O3S/c13-12(7-4-8-12)11(14)15-9-10-5-2-1-3-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6H,4,7-9,13H2;2-5H,1H3,(H,8,9,10)
InChI Key:
VMURDJGCQYSKKE-UHFFFAOYSA-N
SMILES:
O=C(C1(N)CCC1)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
377.13g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
377.455g/mol
Monoisotopic Mass:
377.13g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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