tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal

C130H180F3N5O29S — CID 167703737

IUPACtert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal
SMILESC1CCOC1.CC(C)(C)OC(=O)N1C2CCC1CC(c1ccc(OCC3CCOCC3)cc1)=C(CO)C2.CCC1=C(OS(=O)(=O)C(F)(F)F)CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC1=C(c2ccc(OCC3CCOCC3)cc2)CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC1CC2CCC(CC1c1ccc(O)cc1)N2C(=O)OC(C)(C)C.CCC=O.O=C1CCc2ccc(OCC3=C(c4ccc(OCC5CCOCC5)cc4)CC4CCC(C3)N4)cc21.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C30H35NO4.C27H39NO4.C26H37NO5.C21H31NO3.C16H24F3NO5S.C4H8O.C3H6O.3CO2/c32-30-10-4-22-3-9-27(17-29(22)30)35-19-23-15-24-5-6-25(31-24)16-28(23)21-1-7-26(8-2-21)34-18-20-11-13-33-14-12-20;1-5-20-16-22-8-9-23(28(22)26(29)32-27(2,3)4)17-25(20)21-6-10-24(11-7-21)31-18-19-12-14-30-15-13-19;1-26(2,3)32-25(29)27-21-6-7-22(27)15-24(20(14-21)16-28)19-4-8-23(9-5-19)31-17-18-10-12-30-13-11-18;1-5-14-12-16-8-9-17(22(16)20(24)25-21(2,3)4)13-19(14)15-6-10-18(23)11-7-15;1-5-10-8-11-6-7-12(20(11)14(21)24-15(2,3)4)9-13(10)25-26(22,23)16(17,18)19;1-2-4-5-3-1;1-2-3-4;3*2-1-3/h1-3,7-9,17,20,24-25,31H,4-6,10-16,18-19H2;6-7,10-11,19,22-23H,5,8-9,12-18H2,1-4H3;4-5,8-9,18,21-22,28H,6-7,10-17H2,1-3H3;6-7,10-11,14,16-17,19,23H,5,8-9,12-13H2,1-4H3;11-12H,5-9H2,1-4H3;1-4H2;3H,2H2,1H3;;;
InChIKeyYUCABPKYNNYQMP-UHFFFAOYSA-N
MW2365.94 g/mol
LogP25.17
Rot. Bonds23

About tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal

tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal (PubChem CID 167703737) has the molecular formula C130H180F3N5O29S and a molecular weight of 2365.94 g/mol. Its IUPAC name is tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal.

Molecular Properties

Compound Nametert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal
PubChem CID167703737
Molecular FormulaC130H180F3N5O29S
Molecular Weight2365.94 g/mol
Exact Mass2364.24
IUPAC Nametert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal
SMILESC1CCOC1.CC(C)(C)OC(=O)N1C2CCC1CC(c1ccc(OCC3CCOCC3)cc1)=C(CO)C2.CCC1=C(OS(=O)(=O)C(F)(F)F)CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC1=C(c2ccc(OCC3CCOCC3)cc2)CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC1CC2CCC(CC1c1ccc(O)cc1)N2C(=O)OC(C)(C)C.CCC=O.O=C1CCc2ccc(OCC3=C(c4ccc(OCC5CCOCC5)cc4)CC4CCC(C3)N4)cc21.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C30H35NO4.C27H39NO4.C26H37NO5.C21H31NO3.C16H24F3NO5S.C4H8O.C3H6O.3CO2/c32-30-10-4-22-3-9-27(17-29(22)30)35-19-23-15-24-5-6-25(31-24)16-28(23)21-1-7-26(8-2-21)34-18-20-11-13-33-14-12-20;1-5-20-16-22-8-9-23(28(22)26(29)32-27(2,3)4)17-25(20)21-6-10-24(11-7-21)31-18-19-12-14-30-15-13-19;1-26(2,3)32-25(29)27-21-6-7-22(27)15-24(20(14-21)16-28)19-4-8-23(9-5-19)31-17-18-10-12-30-13-11-18;1-5-14-12-16-8-9-17(22(16)20(24)25-21(2,3)4)13-19(14)15-6-10-18(23)11-7-15;1-5-10-8-11-6-7-12(20(11)14(21)24-15(2,3)4)9-13(10)25-26(22,23)16(17,18)19;1-2-4-5-3-1;1-2-3-4;3*2-1-3/h1-3,7-9,17,20,24-25,31H,4-6,10-16,18-19H2;6-7,10-11,19,22-23H,5,8-9,12-18H2,1-4H3;4-5,8-9,18,21-22,28H,6-7,10-17H2,1-3H3;6-7,10-11,14,16-17,19,23H,5,8-9,12-13H2,1-4H3;11-12H,5-9H2,1-4H3;1-4H2;3H,2H2,1H3;;;
InChIKeyYUCABPKYNNYQMP-UHFFFAOYSA-N
XLogP25.17
TPSA424.42 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002365.94
LogP ≤ 525.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal?
The IUPAC name of tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal (CID 167703737) is tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal.
What is the SMILES notation for tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal?
The canonical SMILES for tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal is C1CCOC1.CC(C)(C)OC(=O)N1C2CCC1CC(c1ccc(OCC3CCOCC3)cc1)=C(CO)C2.CCC1=C(OS(=O)(=O)C(F)(F)F)CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC1=C(c2ccc(OCC3CCOCC3)cc2)CC2CCC(C1)N2C(=O)OC(C)(C)C.CCC1CC2CCC(CC1c1ccc(O)cc1)N2C(=O)OC(C)(C)C.CCC=O.O=C1CCc2ccc(OCC3=C(c4ccc(OCC5CCOCC5)cc4)CC4CCC(C3)N4)cc21.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal?
The InChIKey is YUCABPKYNNYQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4.C27H39NO4.C26H37NO5.C21H31NO3.C16H24F3NO5S.C4H8O.C3H6O.3CO2/c32-30-10-4-22-3-9-27(17-29(22)30)35-19-23-15-24-5-6-25(31-24)16-28(23)21-1-7-26(8-2-21)34-18-20-11-13-33-14-12-20;1-5-20-16-22-8-9-23(28(22)26(29)32-27(2,3)4)17-25(20)21-6-10-24(11-7-21)31-18-19-12-14-30-15-13-19;1-26(2,3)32-25(29)27-21-6-7-22(27)15-24(20(14-21)16-28)19-4-8-23(9-5-19)31-17-18-10-12-30-13-11-18;1-5-14-12-16-8-9-17(22(16)20(24)25-21(2,3)4)13-19(14)15-6-10-18(23)11-7-15;1-5-10-8-11-6-7-12(20(11)14(21)24-15(2,3)4)9-13(10)25-26(22,23)16(17,18)19;1-2-4-5-3-1;1-2-3-4;3*2-1-3/h1-3,7-9,17,20,24-25,31H,4-6,10-16,18-19H2;6-7,10-11,19,22-23H,5,8-9,12-18H2,1-4H3;4-5,8-9,18,21-22,28H,6-7,10-17H2,1-3H3;6-7,10-11,14,16-17,19,23H,5,8-9,12-13H2,1-4H3;11-12H,5-9H2,1-4H3;1-4H2;3H,2H2,1H3;;;.
What are the key properties of tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal?
tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal has a molecular weight of 2365.94 g/mol, XLogP of 25.17, 23 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-4-(4-hydroxyphenyl)-9-azabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-ethyl-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tert-butyl 3-(hydroxymethyl)-4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate;tris(carbon dioxide);6-[[4-[4-(oxan-4-ylmethoxy)phenyl]-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroinden-1-one;oxolane;propanal is sourced from PubChem (CID 167703737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).