tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

C36H41F2NO6 — CID 122511267

IUPACtert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCc1cc(OC2CC(C(C)(O)CO)C2)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C36H41F2NO6/c1-18-7-23(44-24-12-22(13-24)36(6,42)17-40)8-19(2)31(18)25-10-21(28(37)14-29(25)38)16-43-30-11-20-9-26-32(27(20)15-39-30)33(26)34(41)45-35(3,4)5/h7-8,10-11,14-15,22,24,26,32-33,40,42H,9,12-13,16-17H2,1-6H3/t22?,24?,26-,32-,33+,36?/m1/s1
InChIKeyXNKLDRXEOBYDQZ-IVBKPZSTSA-N
MW621.72 g/mol
LogP6.35
Rot. Bonds9

About tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (PubChem CID 122511267) has the molecular formula C36H41F2NO6 and a molecular weight of 621.72 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
PubChem CID122511267
Molecular FormulaC36H41F2NO6
Molecular Weight621.72 g/mol
Exact Mass621.29
IUPAC Nametert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCc1cc(OC2CC(C(C)(O)CO)C2)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C36H41F2NO6/c1-18-7-23(44-24-12-22(13-24)36(6,42)17-40)8-19(2)31(18)25-10-21(28(37)14-29(25)38)16-43-30-11-20-9-26-32(27(20)15-39-30)33(26)34(41)45-35(3,4)5/h7-8,10-11,14-15,22,24,26,32-33,40,42H,9,12-13,16-17H2,1-6H3/t22?,24?,26-,32-,33+,36?/m1/s1
InChIKeyXNKLDRXEOBYDQZ-IVBKPZSTSA-N
XLogP6.35
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate with MolForge

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Related Compounds

2-methylpropyl 8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123644518
2-methylpropyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 144844576
(2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol
CID 118086756
1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159229328
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122414240
ethyl (2S,3S,4R)-8-[[5-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]-2-fluoro-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524843
tert-butyl 8-(2-trimethylsilylethoxy)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123210837
CID 123839830
CID 123839830
(2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol
CID 144825738
1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[4-[2,4-difluoro-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol;1-[(2S,3S,4R)-8-[[5-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[5-[4-[(3S)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 158316517
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118086775
4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol
CID 134387716

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (CID 122511267) is tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is Cc1cc(OC2CC(C(C)(O)CO)C2)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)OC(C)(C)C)c(F)cc1F.
What is the InChIKey of tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The InChIKey is XNKLDRXEOBYDQZ-IVBKPZSTSA-N. The full InChI is InChI=1S/C36H41F2NO6/c1-18-7-23(44-24-12-22(13-24)36(6,42)17-40)8-19(2)31(18)25-10-21(28(37)14-29(25)38)16-43-30-11-20-9-26-32(27(20)15-39-30)33(26)34(41)45-35(3,4)5/h7-8,10-11,14-15,22,24,26,32-33,40,42H,9,12-13,16-17H2,1-6H3/t22?,24?,26-,32-,33+,36?/m1/s1.
What are the key properties of tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate has a molecular weight of 621.72 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is sourced from PubChem (CID 122511267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).