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850375-09-6 | 1-Piperazinecarboxylicacid, 4-[(3-iodophenyl)methyl]-, 1,1-dimethylethyl ester
CAS No: 850375-09-6 Catalog No: AG004SVB MDL No:MFCD06658978
Product Description
Catalog Number:
AG004SVB
Chemical Name:
1-Piperazinecarboxylicacid, 4-[(3-iodophenyl)methyl]-, 1,1-dimethylethyl ester
CAS Number:
850375-09-6
Molecular Formula:
C16H23IN2O2
Molecular Weight:
402.2705
MDL Number:
MFCD06658978
IUPAC Name:
tert-butyl 4-[(3-iodophenyl)methyl]piperazine-1-carboxylate
InChI:
InChI=1S/C16H23IN2O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12H2,1-3H3
InChI Key:
JLVMTCLEBCUNPU-UHFFFAOYSA-N
SMILES:
Ic1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.08g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
402.276g/mol
Monoisotopic Mass:
402.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
32.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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