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1227926-67-1 | 1H-Azepine-1,2-dicarboxylic acid, hexahydro-, 1-(1,1-dimethylethyl) ester, (2R)-
CAS No: 1227926-67-1 Catalog No: AG000JGH MDL No:MFCD18633592
Product Description
Catalog Number:
AG000JGH
Chemical Name:
1H-Azepine-1,2-dicarboxylic acid, hexahydro-, 1-(1,1-dimethylethyl) ester, (2R)-
CAS Number:
1227926-67-1
Molecular Formula:
C12H20NO4-
Molecular Weight:
242.2915
MDL Number:
MFCD18633592
IUPAC Name:
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
InChI:
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-8-6-4-5-7-9(13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m1/s1
InChI Key:
BKMVFOKQLCHCPK-SECBINFHSA-N
SMILES:
O=C(N1CCCCC[C@@H]1C(=O)[O-])OC(C)(C)C
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
243.147g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.303g/mol
Monoisotopic Mass:
243.147g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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