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1293941-04-4 | 3,8-Diazabicyclo[4.2.0]octane-8-carboxylic acid, phenylmethyl ester, (1S,6R)-
CAS No: 1293941-04-4 Catalog No: AG000Z43 MDL No:MFCD22205851
Product Description
Catalog Number:
AG000Z43
Chemical Name:
3,8-Diazabicyclo[4.2.0]octane-8-carboxylic acid, phenylmethyl ester, (1S,6R)-
CAS Number:
1293941-04-4
Molecular Formula:
C14H18N2O2
Molecular Weight:
246.3049
MDL Number:
MFCD22205851
IUPAC Name:
benzyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
InChI:
InChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-9-12-6-7-15-8-13(12)16/h1-5,12-13,15H,6-10H2/t12-,13-/m1/s1
InChI Key:
MHHNVRRIANKNON-CHWSQXEVSA-N
SMILES:
O=C(N1C[C@@H]2[C@H]1CNCC2)OCc1ccccc1
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
246.137g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.31g/mol
Monoisotopic Mass:
246.137g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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