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132414-80-3 | Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylic acid, hexahydro-1-(phenylmethyl)-, 1,1-dimethylethyl ester
CAS No: 132414-80-3 Catalog No: AG0010NS MDL No:MFCD09953041
Product Description
Catalog Number:
AG0010NS
Chemical Name:
Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylic acid, hexahydro-1-(phenylmethyl)-, 1,1-dimethylethyl ester
CAS Number:
132414-80-3
Molecular Formula:
C18H26N2O2
Molecular Weight:
302.4112
MDL Number:
MFCD09953041
IUPAC Name:
tert-butyl 1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
InChI:
InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-15-9-10-19(16(15)13-20)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChI Key:
YESBJFJJWMHILD-UHFFFAOYSA-N
SMILES:
O=C(N1CC2C(C1)N(CC2)Cc1ccccc1)OC(C)(C)C
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.199g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.418g/mol
Monoisotopic Mass:
302.199g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
32.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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