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1248730-88-2 | 1-Piperazinecarboxylic acid, 4-[4-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexyl]-, phenylmethyl ester
CAS No: 1248730-88-2 Catalog No: AG000MTC MDL No:
Product Description
Catalog Number:
AG000MTC
Chemical Name:
1-Piperazinecarboxylic acid, 4-[4-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexyl]-, phenylmethyl ester
CAS Number:
1248730-88-2
Molecular Formula:
C23H35N3O4
Molecular Weight:
417.5417
IUPAC Name:
benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]piperazine-1-carboxylate
InChI:
InChI=1S/C23H35N3O4/c1-23(2,3)30-21(27)24-19-9-11-20(12-10-19)25-13-15-26(16-14-25)22(28)29-17-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3,(H,24,27)
InChI Key:
ALNSORIFMQKXTJ-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)C1CCC(CC1)NC(=O)OC(C)(C)C)OCc1ccccc1
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.263g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
417.55g/mol
Monoisotopic Mass:
417.263g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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