(4R,9aR)-6-Cyano-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester

HCID 69556656
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Basic information

Standard SMILES
C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(C#N)nc3N21
InChIKey
RQDKIJDZXAHLKB-BXUZGUMPSA-N
Molecular formula
C17H22N4O2
Average molar mass
314.4 g/mol

Names & identifiers

Preferred name
(4R,9aR)-6-Cyano-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester
IUPAC
tert-butyl (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate

Names & synonyms

SCHEMBL5760241RQDKIJDZXAHLKB-BXUZGUMPSA-N(4R,9aR)-6-Cyano-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester

Database identifiers

PubChem CID
69556656

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
69.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
23

Related reactions

1 records
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Linked notes

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