Home Carboxys 1H-1,4-Diazepine-1-carboxylic acid, hexahydro-, phenylmethyl ester

1H-1,4-Diazepine-1-carboxylic acid, hexahydro-, phenylmethyl ester

CAS No.:
117009-97-9
Catalog Number:
AG000DJV
Molecular Formula:
C13H18N2O2
Molecular Weight:
234.2942
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Product Description
Catalog Number:
AG000DJV
Chemical Name:
1H-1,4-Diazepine-1-carboxylic acid, hexahydro-, phenylmethyl ester
CAS Number:
117009-97-9
Molecular Formula:
C13H18N2O2
Molecular Weight:
234.2942
MDL Number:
MFCD01863703
IUPAC Name:
benzyl 1,4-diazepane-1-carboxylate
InChI:
InChI=1S/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChI Key:
BXDQJVDEALOIQW-UHFFFAOYSA-N
SMILES:
O=C(N1CCNCCC1)OCc1ccccc1
Properties
Complexity:
240  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.137g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
234.299g/mol
Monoisotopic Mass:
234.137g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3  
Properties