benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C19H17F2NO2 — CID 155674460

IUPACbenzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2C[C@]21c1cc(F)ccc1F
InChIInChI=1S/C19H17F2NO2/c20-15-6-7-17(21)16(10-15)19-11-14(19)8-9-22(19)18(23)24-12-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2/t14-,19+/m0/s1
InChIKeyVYLSINSNDKLUDF-IFXJQAMLSA-N
MW329.35 g/mol
LogP4.22
Rot. Bonds3

About benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 155674460) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID155674460
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Namebenzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2C[C@]21c1cc(F)ccc1F
InChIInChI=1S/C19H17F2NO2/c20-15-6-7-17(21)16(10-15)19-11-14(19)8-9-22(19)18(23)24-12-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2/t14-,19+/m0/s1
InChIKeyVYLSINSNDKLUDF-IFXJQAMLSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959258
benzyl 3-[5-(cyanomethyl)-2-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954191
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957427
benzyl 3-[4-(cyanomethyl)-2-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954216
benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
benzyl 3-[2-(3-fluorophenyl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962419
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
[1-(5-fluoro-2-phenylmethoxy-3-pyridinyl)-2-azabicyclo[3.1.0]hexan-2-yl] 2,2,2-trifluoroacetate
CID 155757785
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 155674460) is benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2C[C@]21c1cc(F)ccc1F.
What is the InChIKey of benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is VYLSINSNDKLUDF-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H17F2NO2/c20-15-6-7-17(21)16(10-15)19-11-14(19)8-9-22(19)18(23)24-12-13-4-2-1-3-5-13/h1-7,10,14H,8-9,11-12H2/t14-,19+/m0/s1.
What are the key properties of benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S)-1-(2,5-difluorophenyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 155674460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).