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1259056-34-2 | 1H-Azepine-1-carboxylic acid, 4-cyanohexahydro-, 1,1-dimethylethyl ester
CAS No: 1259056-34-2 Catalog No: AG000OYE MDL No:MFCD18088875
Product Description
Catalog Number:
AG000OYE
Chemical Name:
1H-Azepine-1-carboxylic acid, 4-cyanohexahydro-, 1,1-dimethylethyl ester
CAS Number:
1259056-34-2
Molecular Formula:
C12H20N2O2
Molecular Weight:
224.2994
MDL Number:
MFCD18088875
IUPAC Name:
tert-butyl 4-cyanoazepane-1-carboxylate
InChI:
InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-7-4-5-10(9-13)6-8-14/h10H,4-8H2,1-3H3
InChI Key:
GWIFZKJNRMQRJU-UHFFFAOYSA-N
SMILES:
N#CC1CCCN(CC1)C(=O)OC(C)(C)C
Properties
Complexity:
298
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.152g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.304g/mol
Monoisotopic Mass:
224.152g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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