tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H20F2N2O3 — CID 138682134

IUPACtert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(c3cc(F)cc(F)c3)C[C@H]2[C@@H]1[C@@H](O)C#N
InChIInChI=1S/C18H20F2N2O3/c1-17(2,3)25-16(24)22-9-18(7-13(18)15(22)14(23)8-21)10-4-11(19)6-12(20)5-10/h4-6,13-15,23H,7,9H2,1-3H3/t13-,14-,15+,18-/m0/s1
InChIKeyKVOWKOGNXVRKGM-AFIMGQEJSA-N
MW350.37 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 138682134) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID138682134
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Nametert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(c3cc(F)cc(F)c3)C[C@H]2[C@@H]1[C@@H](O)C#N
InChIInChI=1S/C18H20F2N2O3/c1-17(2,3)25-16(24)22-9-18(7-13(18)15(22)14(23)8-21)10-4-11(19)6-12(20)5-10/h4-6,13-15,23H,7,9H2,1-3H3/t13-,14-,15+,18-/m0/s1
InChIKeyKVOWKOGNXVRKGM-AFIMGQEJSA-N
XLogP2.73
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

dipotassium;tert-butyl (1S,6S)-4-carbamoyl-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;hydrogen carbonate;hydrogen peroxide;urea
CID 160691510
(1S)-1-(3-fluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 142310427
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
(5S)-5-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 134368150
tert-butyl (1S,6S)-4-cyano-1-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate;tert-butyl (1S,6S)-1-(3,5-difluorophenyl)-4-methoxy-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethoxyethane;trifluoroborane;trimethylsilylformonitrile
CID 159173406
tert-butyl 3-(3,5-difluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67403681
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
tert-butyl 2-(3-cyano-5-fluorophenyl)-4-oxopyrrolidine-1-carboxylate
CID 66691095
tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 66688350
tert-butyl (2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66684286
tert-butyl (1S,5R)-4-(2-cyanoacetyl)-1-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;3-[(1R,5S)-5-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropanenitrile;dihydrochloride
CID 159590773
tert-butyl (4S)-4-[(S)-cyano(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11065036

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 138682134) is tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@]2(c3cc(F)cc(F)c3)C[C@H]2[C@@H]1[C@@H](O)C#N.
What is the InChIKey of tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is KVOWKOGNXVRKGM-AFIMGQEJSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-17(2,3)25-16(24)22-9-18(7-13(18)15(22)14(23)8-21)10-4-11(19)6-12(20)5-10/h4-6,13-15,23H,7,9H2,1-3H3/t13-,14-,15+,18-/m0/s1.
What are the key properties of tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5R)-4-[(R)-cyano(hydroxy)methyl]-1-(3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 138682134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).