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2008714-58-5 | tert-butyl rac-(3aR,4S,7aS)-octahydro-1H-isoindol-4-ylcarbamate hydrochloride
CAS No: 2008714-58-5 Catalog No: AG00J2XB MDL No:MFCD28894083
Product Description
Catalog Number:
AG00J2XB
Chemical Name:
tert-butyl rac-(3aR,4S,7aS)-octahydro-1H-isoindol-4-ylcarbamate hydrochloride
CAS Number:
2008714-58-5
Molecular Formula:
C13H25ClN2O2
Molecular Weight:
276.8028
MDL Number:
MFCD28894083
IUPAC Name:
tert-butyl N-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]carbamate;hydrochloride
InChI:
InChI=1S/C13H24N2O2.ClH/c1-13(2,3)17-12(16)15-11-6-4-5-9-7-14-8-10(9)11;/h9-11,14H,4-8H2,1-3H3,(H,15,16);1H/t9-,10-,11?;/m0./s1
InChI Key:
ZQBDQOJMJIPKCR-DKPKQKKESA-N
SMILES:
O=C(OC(C)(C)C)N[C@H]1CCC[C@H]2[C@@H]1CNC2.Cl
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
276.16g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
276.805g/mol
Monoisotopic Mass:
276.16g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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