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1245649-99-3 | 1-Piperazinecarboxylic acid, 4-[(2S)-2-[[(phenylmethoxy)carbonyl]amino]propyl]-, 1,1-dimethylethyl ester
CAS No: 1245649-99-3 Catalog No: AG000MCU MDL No:
Product Description
Catalog Number:
AG000MCU
Chemical Name:
1-Piperazinecarboxylic acid, 4-[(2S)-2-[[(phenylmethoxy)carbonyl]amino]propyl]-, 1,1-dimethylethyl ester
CAS Number:
1245649-99-3
Molecular Formula:
C20H31N3O4
Molecular Weight:
377.4778
IUPAC Name:
tert-butyl 4-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate
InChI:
InChI=1S/C20H31N3O4/c1-16(21-18(24)26-15-17-8-6-5-7-9-17)14-22-10-12-23(13-11-22)19(25)27-20(2,3)4/h5-9,16H,10-15H2,1-4H3,(H,21,24)/t16-/m0/s1
InChI Key:
HCHREKUQNBLKKM-INIZCTEOSA-N
SMILES:
C[C@H](NC(=O)OCc1ccccc1)CN1CCN(CC1)C(=O)OC(C)(C)C
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
377.231g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
377.485g/mol
Monoisotopic Mass:
377.231g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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