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180046-56-4 | Carbamic acid, N-[[trans-4-(cyanomethyl)cyclohexyl]methyl]-, 1,1-dimethylethyl ester
CAS No: 180046-56-4 Catalog No: AG0021NY MDL No:MFCD08062252
Product Description
Catalog Number:
AG0021NY
Chemical Name:
Carbamic acid, N-[[trans-4-(cyanomethyl)cyclohexyl]methyl]-, 1,1-dimethylethyl ester
CAS Number:
180046-56-4
Molecular Formula:
C14H24N2O2
Molecular Weight:
252.3526
MDL Number:
MFCD08062252
IUPAC Name:
tert-butyl N-[[4-(cyanomethyl)cyclohexyl]methyl]carbamate
InChI:
InChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)16-10-12-6-4-11(5-7-12)8-9-15/h11-12H,4-8,10H2,1-3H3,(H,16,17)
InChI Key:
DSHSAPVSNPCWLW-UHFFFAOYSA-N
SMILES:
N#CC[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.184g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.358g/mol
Monoisotopic Mass:
252.184g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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