tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H19BrN2O2 — CID 25129869

IUPACtert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O2/c1-16(2,3)22-15(21)20-8-13-14(9-20)17(13,10-19)11-4-6-12(18)7-5-11/h4-7,13-14H,8-9H2,1-3H3/t13-,14+,17?
InChIKeyUIKZKXYMVXIALC-VMZNBEPHSA-N
MW363.26 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 25129869) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID25129869
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Nametert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O2/c1-16(2,3)22-15(21)20-8-13-14(9-20)17(13,10-19)11-4-6-12(18)7-5-11/h4-7,13-14H,8-9H2,1-3H3/t13-,14+,17?
InChIKeyUIKZKXYMVXIALC-VMZNBEPHSA-N
XLogP3.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 9-(4-bromophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 134458754
tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175754847
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 7-cyano-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate;3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiophen-3-yl-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 170430690
tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 122687772
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 25129869) is tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is UIKZKXYMVXIALC-VMZNBEPHSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-16(2,3)22-15(21)20-8-13-14(9-20)17(13,10-19)11-4-6-12(18)7-5-11/h4-7,13-14H,8-9H2,1-3H3/t13-,14+,17?.
What are the key properties of tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 363.26 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 25129869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).