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867333-30-0 | 1-Piperazinecarboxylicacid, 4-(4-bromobenzoyl)-, 1,1-dimethylethyl ester
CAS No: 867333-30-0 Catalog No: AG004NFW MDL No:MFCD06797260
Product Description
Catalog Number:
AG004NFW
Chemical Name:
1-Piperazinecarboxylicacid, 4-(4-bromobenzoyl)-, 1,1-dimethylethyl ester
CAS Number:
867333-30-0
Molecular Formula:
C16H21BrN2O3
Molecular Weight:
369.2535
MDL Number:
MFCD06797260
IUPAC Name:
tert-butyl 4-(4-bromobenzoyl)piperazine-1-carboxylate
InChI:
InChI=1S/C16H21BrN2O3/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)14(20)12-4-6-13(17)7-5-12/h4-7H,8-11H2,1-3H3
InChI Key:
BKZRMPOYXDWHSH-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)Br)N1CCN(CC1)C(=O)OC(C)(C)C
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.074g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
369.259g/mol
Monoisotopic Mass:
368.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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