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1141669-63-7 | 1,4-Oxazepine-2,4(5H)-dicarboxylic acid, tetrahydro-, 4-(phenylmethyl) ester
CAS No: 1141669-63-7 Catalog No: AG000APO MDL No:MFCD11656816
Product Description
Catalog Number:
AG000APO
Chemical Name:
1,4-Oxazepine-2,4(5H)-dicarboxylic acid, tetrahydro-, 4-(phenylmethyl) ester
CAS Number:
1141669-63-7
Molecular Formula:
C14H16NO5-
Molecular Weight:
278.2805
MDL Number:
MFCD11656816
IUPAC Name:
4-phenylmethoxycarbonyl-1,4-oxazepane-2-carboxylic acid
InChI:
InChI=1S/C14H17NO5/c16-13(17)12-9-15(7-4-8-19-12)14(18)20-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,17)
InChI Key:
AJQVXDQJBBKRTD-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1OCCCN(C1)C(=O)OCc1ccccc1
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.111g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.292g/mol
Monoisotopic Mass:
279.111g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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