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1159826-17-1 | 1H-Azepine-1,2-dicarboxylic acid, hexahydro-2-methyl-, 1-(1,1-dimethylethyl) ester
CAS No: 1159826-17-1 Catalog No: AG000HCX MDL No:MFCD10687155
Product Description
Catalog Number:
AG000HCX
Chemical Name:
1H-Azepine-1,2-dicarboxylic acid, hexahydro-2-methyl-, 1-(1,1-dimethylethyl) ester
CAS Number:
1159826-17-1
Molecular Formula:
C13H22NO4-
Molecular Weight:
256.3181
MDL Number:
MFCD10687155
IUPAC Name:
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
InChI:
InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-9-7-5-6-8-13(14,4)10(15)16/h5-9H2,1-4H3,(H,15,16)
InChI Key:
RYMSOTXUZCHXMO-UHFFFAOYSA-N
SMILES:
O=C(N1CCCCCC1(C)C(=O)[O-])OC(C)(C)C
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.163g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
257.33g/mol
Monoisotopic Mass:
257.163g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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