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1245643-40-6 | 4-Piperidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-4-(nitromethyl)-α-phenyl-, ethyl ester
CAS No: 1245643-40-6 Catalog No: AG000M86 MDL No:
Product Description
Catalog Number:
AG000M86
Chemical Name:
4-Piperidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-4-(nitromethyl)-α-phenyl-, ethyl ester
CAS Number:
1245643-40-6
Molecular Formula:
C21H30N2O6
Molecular Weight:
406.4727
IUPAC Name:
tert-butyl 4-(2-ethoxy-2-oxo-1-phenylethyl)-4-(nitromethyl)piperidine-1-carboxylate
InChI:
InChI=1S/C21H30N2O6/c1-5-28-18(24)17(16-9-7-6-8-10-16)21(15-23(26)27)11-13-22(14-12-21)19(25)29-20(2,3)4/h6-10,17H,5,11-15H2,1-4H3
InChI Key:
OHHLNFHGUCGGJP-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C1(CCN(CC1)C(=O)OC(C)(C)C)C[N+](=O)[O-])c1ccccc1
Properties
Complexity:
581
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
406.21g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
406.479g/mol
Monoisotopic Mass:
406.21g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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