tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H21BrFNO2 — CID 146654231

IUPACtert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC1[C@@H]2C[C@]2(c2cc(Br)ccc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrFNO2/c1-10-13-8-17(13,12-7-11(18)5-6-14(12)19)9-20(10)15(21)22-16(2,3)4/h5-7,10,13H,8-9H2,1-4H3/t10?,13-,17+/m0/s1
InChIKeyPCSVQVVRZTYOKX-GCCFCEIOSA-N
MW370.26 g/mol
LogP4.49
Rot. Bonds1

About tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 146654231) has the molecular formula C17H21BrFNO2 and a molecular weight of 370.26 g/mol. Its IUPAC name is tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID146654231
Molecular FormulaC17H21BrFNO2
Molecular Weight370.26 g/mol
Exact Mass369.07
IUPAC Nametert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC1[C@@H]2C[C@]2(c2cc(Br)ccc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21BrFNO2/c1-10-13-8-17(13,12-7-11(18)5-6-14(12)19)9-20(10)15(21)22-16(2,3)4/h5-7,10,13H,8-9H2,1-4H3/t10?,13-,17+/m0/s1
InChIKeyPCSVQVVRZTYOKX-GCCFCEIOSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

1-N-Boc-4-(4-bromophenyl)piperidine
CID 27281782
US11078186, Example 4
CID 134498594
US11078186, Example 1
CID 134498612
tert-Butyl 4-(3-bromophenyl)piperidine-1-carboxylate
CID 40425223
Tert-butyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate
CID 118115382
Tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
CID 156636338
Tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 146161713
tert-butyl 4-[(Z)-2-(3-bromo-2-fluorophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
CID 177852513
Tert-butyl 4-(3-bromophenyl)-4-cyanopiperidine-1-carboxylate
CID 46941834
tert-Butyl (3s)-3-(4-bromophenyl)-piperidine-1-carboxylate
CID 86327206
tert-butyl (1R,5S)-6-(4-bromo-2,6-difluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25129870
tert-butyl (1R,5S)-6-(4-bromo-2-fluorophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25133276

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 146654231) is tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC1[C@@H]2C[C@]2(c2cc(Br)ccc2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PCSVQVVRZTYOKX-GCCFCEIOSA-N. The full InChI is InChI=1S/C17H21BrFNO2/c1-10-13-8-17(13,12-7-11(18)5-6-14(12)19)9-20(10)15(21)22-16(2,3)4/h5-7,10,13H,8-9H2,1-4H3/t10?,13-,17+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 370.26 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-1-(5-bromo-2-fluorophenyl)-4-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 146654231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).