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1823295-64-2 | 1H-1,4-Diazepine-1-carboxylic acid, 3-cyanohexahydro-4-(phenylmethyl)-, 1,1-dimethylethyl ester
CAS No: 1823295-64-2 Catalog No: AG0023ME MDL No:
Product Description
Catalog Number:
AG0023ME
Chemical Name:
1H-1,4-Diazepine-1-carboxylic acid, 3-cyanohexahydro-4-(phenylmethyl)-, 1,1-dimethylethyl ester
CAS Number:
1823295-64-2
Molecular Formula:
C18H25N3O2
Molecular Weight:
315.4100
IUPAC Name:
tert-butyl 4-benzyl-3-cyano-1,4-diazepane-1-carboxylate
InChI:
InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-11-7-10-20(16(12-19)14-21)13-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-11,13-14H2,1-3H3
InChI Key:
DPIIMUKQPYCKFQ-UHFFFAOYSA-N
SMILES:
N#CC1CN(CCCN1Cc1ccccc1)C(=O)OC(C)(C)C
Properties
Complexity:
443
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.195g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.417g/mol
Monoisotopic Mass:
315.195g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
56.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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