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1250991-79-7 | Spiro[4,1-benzoxazepine-5(1H),4'-piperidine]-1'-carboxylic acid, 2,3-dihydro-, 1,1-dimethylethyl ester
CAS No: 1250991-79-7 Catalog No: AG000N59 MDL No:
Product Description
Catalog Number:
AG000N59
Chemical Name:
Spiro[4,1-benzoxazepine-5(1H),4'-piperidine]-1'-carboxylic acid, 2,3-dihydro-, 1,1-dimethylethyl ester
CAS Number:
1250991-79-7
Molecular Formula:
C18H26N2O3
Molecular Weight:
318.4106
IUPAC Name:
tert-butyl spiro[2,3-dihydro-1H-4,1-benzoxazepine-5,4'-piperidine]-1'-carboxylate
InChI:
InChI=1S/C18H26N2O3/c1-17(2,3)23-16(21)20-11-8-18(9-12-20)14-6-4-5-7-15(14)19-10-13-22-18/h4-7,19H,8-13H2,1-3H3
InChI Key:
QSYCCMTXWGHZKB-UHFFFAOYSA-N
SMILES:
O=C(N1CCC2(CC1)OCCNc1c2cccc1)OC(C)(C)C
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.194g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.417g/mol
Monoisotopic Mass:
318.194g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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