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

HCID 86590113
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Basic information

Standard SMILES
C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(Br)nc3N21
InChIKey
GXZXZZARSCCAGF-ZYHUDNBSSA-N
Molecular formula
C16H22BrN3O2
Average molar mass
368.27 g/mol

Names & identifiers

Preferred name
(4R,9aR)-6-bromo-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-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate

Names & synonyms

SCHEMBL1990329GXZXZZARSCCAGF-ZYHUDNBSSA-N(4R,9aR)-6-bromo-4-methyl-3,4,9,9a-tetrahydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester

Database identifiers

PubChem CID
86590113

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
45.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
22

Related reactions

20 records
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Linked notes

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