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1158759-45-5 | 1,3-Azetidinedicarboxylic acid, 3-cyano-, 1-(1,1-dimethylethyl) ester
CAS No: 1158759-45-5 Catalog No: AG000H0U MDL No:MFCD12406595
Product Description
Catalog Number:
AG000H0U
Chemical Name:
1,3-Azetidinedicarboxylic acid, 3-cyano-, 1-(1,1-dimethylethyl) ester
CAS Number:
1158759-45-5
Molecular Formula:
C10H13N2O4-
Molecular Weight:
225.2212
MDL Number:
MFCD12406595
IUPAC Name:
3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
InChI:
InChI=1S/C10H14N2O4/c1-9(2,3)16-8(15)12-5-10(4-11,6-12)7(13)14/h5-6H2,1-3H3,(H,13,14)
InChI Key:
XZXUUIMQZYMXJT-UHFFFAOYSA-N
SMILES:
N#CC1(CN(C1)C(=O)OC(C)(C)C)C(=O)[O-]
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.095g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.232g/mol
Monoisotopic Mass:
226.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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