tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne

C84H98N6O16S — CID 161068462

IUPACtert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne
SMILESC#CCOC.C#COC.CC(C)(C)OC(=O)N1C2CCC1CC(OS(C)(=O)=O)C2.COc1ccccc1-c1cc(O)cc(C#N)c1.[C-]#[N+]c1cc(OC2CC3CCC(C2)N3C(=O)C=C)cc(-c2ccccc2OC)c1.[C-]#[N+]c1cc(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc(-c2ccccc2OC)c1
InChIInChI=1S/C26H30N2O4.C24H24N2O3.C14H11NO2.C13H23NO5S.C4H6O.C3H4O/c1-26(2,3)32-25(29)28-19-10-11-20(28)16-22(15-19)31-21-13-17(12-18(14-21)27-4)23-8-6-7-9-24(23)30-5;1-4-24(27)26-18-9-10-19(26)15-21(14-18)29-20-12-16(11-17(13-20)25-2)22-7-5-6-8-23(22)28-3;1-17-14-5-3-2-4-13(14)11-6-10(9-15)7-12(16)8-11;1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17;1-3-4-5-2;1-3-4-2/h6-9,12-14,19-20,22H,10-11,15-16H2,1-3,5H3;4-8,11-13,18-19,21H,1,9-10,14-15H2,3H3;2-8,16H,1H3;9-11H,5-8H2,1-4H3;1H,4H2,2H3;1H,2H3
InChIKeyUEIMPXSNYRJSLH-UHFFFAOYSA-N
MW1479.80 g/mol
LogP16.54
Rot. Bonds14

About tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne

tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne (PubChem CID 161068462) has the molecular formula C84H98N6O16S and a molecular weight of 1479.80 g/mol. Its IUPAC name is tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne.

Molecular Properties

Compound Nametert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne
PubChem CID161068462
Molecular FormulaC84H98N6O16S
Molecular Weight1479.80 g/mol
Exact Mass1478.68
IUPAC Nametert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne
SMILESC#CCOC.C#COC.CC(C)(C)OC(=O)N1C2CCC1CC(OS(C)(=O)=O)C2.COc1ccccc1-c1cc(O)cc(C#N)c1.[C-]#[N+]c1cc(OC2CC3CCC(C2)N3C(=O)C=C)cc(-c2ccccc2OC)c1.[C-]#[N+]c1cc(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc(-c2ccccc2OC)c1
InChIInChI=1S/C26H30N2O4.C24H24N2O3.C14H11NO2.C13H23NO5S.C4H6O.C3H4O/c1-26(2,3)32-25(29)28-19-10-11-20(28)16-22(15-19)31-21-13-17(12-18(14-21)27-4)23-8-6-7-9-24(23)30-5;1-4-24(27)26-18-9-10-19(26)15-21(14-18)29-20-12-16(11-17(13-20)25-2)22-7-5-6-8-23(22)28-3;1-17-14-5-3-2-4-13(14)11-6-10(9-15)7-12(16)8-11;1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17;1-3-4-5-2;1-3-4-2/h6-9,12-14,19-20,22H,10-11,15-16H2,1-3,5H3;4-8,11-13,18-19,21H,1,9-10,14-15H2,3H3;2-8,16H,1H3;9-11H,5-8H2,1-4H3;1H,4H2,2H3;1H,2H3
InChIKeyUEIMPXSNYRJSLH-UHFFFAOYSA-N
XLogP16.54
TPSA240.11 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.80
LogP ≤ 516.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne?
The IUPAC name of tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne (CID 161068462) is tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne.
What is the SMILES notation for tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne?
The canonical SMILES for tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne is C#CCOC.C#COC.CC(C)(C)OC(=O)N1C2CCC1CC(OS(C)(=O)=O)C2.COc1ccccc1-c1cc(O)cc(C#N)c1.[C-]#[N+]c1cc(OC2CC3CCC(C2)N3C(=O)C=C)cc(-c2ccccc2OC)c1.[C-]#[N+]c1cc(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc(-c2ccccc2OC)c1.
What is the InChIKey of tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne?
The InChIKey is UEIMPXSNYRJSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4.C24H24N2O3.C14H11NO2.C13H23NO5S.C4H6O.C3H4O/c1-26(2,3)32-25(29)28-19-10-11-20(28)16-22(15-19)31-21-13-17(12-18(14-21)27-4)23-8-6-7-9-24(23)30-5;1-4-24(27)26-18-9-10-19(26)15-21(14-18)29-20-12-16(11-17(13-20)25-2)22-7-5-6-8-23(22)28-3;1-17-14-5-3-2-4-13(14)11-6-10(9-15)7-12(16)8-11;1-13(2,3)18-12(15)14-9-5-6-10(14)8-11(7-9)19-20(4,16)17;1-3-4-5-2;1-3-4-2/h6-9,12-14,19-20,22H,10-11,15-16H2,1-3,5H3;4-8,11-13,18-19,21H,1,9-10,14-15H2,3H3;2-8,16H,1H3;9-11H,5-8H2,1-4H3;1H,4H2,2H3;1H,2H3.
What are the key properties of tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne?
tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne has a molecular weight of 1479.80 g/mol, XLogP of 16.54, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate;3-hydroxy-5-(2-methoxyphenyl)benzonitrile;1-[3-[3-isocyano-5-(2-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;methoxyethyne;3-methoxyprop-1-yne is sourced from PubChem (CID 161068462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).