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1016259-54-3 | 1,4-Piperidinedicarboxylic acid, 3-[(1-phenylethyl)amino]-, 1-(1,1-dimethylethyl) 4-ethyl ester
CAS No: 1016259-54-3 Catalog No: AG00050F MDL No:MFCD18911735
Product Description
Catalog Number:
AG00050F
Chemical Name:
1,4-Piperidinedicarboxylic acid, 3-[(1-phenylethyl)amino]-, 1-(1,1-dimethylethyl) 4-ethyl ester
CAS Number:
1016259-54-3
Molecular Formula:
C21H32N2O4
Molecular Weight:
376.4898
MDL Number:
MFCD18911735
IUPAC Name:
1-O-tert-butyl 4-O-ethyl 3-(1-phenylethylamino)piperidine-1,4-dicarboxylate
InChI:
InChI=1S/C21H32N2O4/c1-6-26-19(24)17-12-13-23(20(25)27-21(3,4)5)14-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17-18,22H,6,12-14H2,1-5H3
InChI Key:
MEQUVEFMYQSDPZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1CCN(CC1NC(c1ccccc1)C)C(=O)OC(C)(C)C
Properties
Complexity:
497
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.236g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
376.497g/mol
Monoisotopic Mass:
376.236g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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