Home Carboxys Pyrrolo[3,4-d]azepine-2(1H)-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (3aR,8aS)-rel-

Pyrrolo[3,4-d]azepine-2(1H)-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (3aR,8aS)-rel-

CAS No.:
1251013-07-6
Catalog Number:
AG000N6K
Molecular Formula:
C13H24N2O2
Molecular Weight:
240.3419
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Product Description
Catalog Number:
AG000N6K
Chemical Name:
Pyrrolo[3,4-d]azepine-2(1H)-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (3aR,8aS)-rel-
CAS Number:
1251013-07-6
Molecular Formula:
C13H24N2O2
Molecular Weight:
240.3419
MDL Number:
MFCD09753918
IUPAC Name:
tert-butyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
InChI:
InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-10-4-6-14-7-5-11(10)9-15/h10-11,14H,4-9H2,1-3H3/t10-,11+
InChI Key:
SXVYKJHEKCFXFM-PHIMTYICSA-N
SMILES:
O=C(N1C[C@@H]2[C@H](C1)CCNCC2)OC(C)(C)C
Properties
Complexity:
272  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
240.184g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
240.347g/mol
Monoisotopic Mass:
240.184g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
Properties