tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

C103H135B2F3N8O23S — CID 158326917

IUPACtert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1.COCOc1cccc2c1C(OS(=O)(=O)C(F)(F)F)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C31H40N2O6.C24H28N2O3.C21H26F3NO8S.C16H25BN2O3.C11H16BNO3/c1-7-32(8-2)28(34)23-14-12-22(13-15-23)24-20-31(16-18-33(19-17-31)29(35)39-30(3,4)5)38-26-11-9-10-25(27(24)26)37-21-36-6;1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21;1-19(2,3)32-18(26)25-10-8-20(9-11-25)12-16(33-34(27,28)21(22,23)24)17-14(30-13-29-4)6-5-7-15(17)31-20;1-7-19(8-2)14(20)13-10-9-12(11-18-13)17-21-15(3,4)16(5,6)22-17;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h9-15,20H,7-8,16-19,21H2,1-6H3;5-11,16,25,27H,3-4,12-15H2,1-2H3;5-7,12H,8-11,13H2,1-4H3;9-11H,7-8H2,1-6H3;5-8,15-16H,3-4H2,1-2H3
InChIKeyGPNHSTKMRUULEC-UHFFFAOYSA-N
MW1963.93 g/mol
LogP15.32
Rot. Bonds24

About tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide (PubChem CID 158326917) has the molecular formula C103H135B2F3N8O23S and a molecular weight of 1963.93 g/mol. Its IUPAC name is tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
PubChem CID158326917
Molecular FormulaC103H135B2F3N8O23S
Molecular Weight1963.93 g/mol
Exact Mass1962.95
IUPAC Nametert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1.COCOc1cccc2c1C(OS(=O)(=O)C(F)(F)F)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C31H40N2O6.C24H28N2O3.C21H26F3NO8S.C16H25BN2O3.C11H16BNO3/c1-7-32(8-2)28(34)23-14-12-22(13-15-23)24-20-31(16-18-33(19-17-31)29(35)39-30(3,4)5)38-26-11-9-10-25(27(24)26)37-21-36-6;1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21;1-19(2,3)32-18(26)25-10-8-20(9-11-25)12-16(33-34(27,28)21(22,23)24)17-14(30-13-29-4)6-5-7-15(17)31-20;1-7-19(8-2)14(20)13-10-9-12(11-18-13)17-21-15(3,4)16(5,6)22-17;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h9-15,20H,7-8,16-19,21H2,1-6H3;5-11,16,25,27H,3-4,12-15H2,1-2H3;5-7,12H,8-11,13H2,1-4H3;9-11H,7-8H2,1-6H3;5-8,15-16H,3-4H2,1-2H3
InChIKeyGPNHSTKMRUULEC-UHFFFAOYSA-N
XLogP15.32
TPSA352.37 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001963.93
LogP ≤ 515.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide with MolForge

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Related Compounds

tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid
CID 123780525
tert-butyl 5-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;1-(2,6-dihydroxyphenyl)ethanone;methane;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
CID 162179828
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 6-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(6-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide;1-(2,5-dihydroxyphenyl)ethanone;pyrrolidine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
CID 160646023
CID 159919094
CID 159919094
N,N-diethyl-4-[5-(methoxymethoxy)spiro[chromene-2,3'-pyrrolidine]-4-yl]benzamide
CID 66696321
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)
CID 157475269
CID 160907958
CID 160907958
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3,6,7,8-tetramethylspiro[5H-chromen-5-ide-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3,6,7,8-tetramethyl-4-oxospiro[3,5-dihydrochromen-5-ide-2,4'-piperidine]-1'-carboxylate;tert-butyl 3,6,7,8-tetramethyl-4-(trifluoromethylsulfonyloxy)spiro[5H-chromen-5-ide-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide;N,N-diethyl-4-(3,6,7,8-tetramethylspiro[5H-chromen-5-ide-2,4'-piperidine]-4-yl)benzamide;1-(2-hydroxy-3,4,5-trimethylbenzene-6-id-1-yl)propan-1-one;pentakis(ruthenium(1+));1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
CID 158585491
4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide
CID 161080116
CID 158270527
CID 158270527
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide?
The IUPAC name of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide (CID 158326917) is tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide?
The canonical SMILES for tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide is CCN(CC)C(=O)c1ccc(B(O)O)cc1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1.COCOc1cccc2c1C(OS(=O)(=O)C(F)(F)F)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide?
The InChIKey is GPNHSTKMRUULEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6.C24H28N2O3.C21H26F3NO8S.C16H25BN2O3.C11H16BNO3/c1-7-32(8-2)28(34)23-14-12-22(13-15-23)24-20-31(16-18-33(19-17-31)29(35)39-30(3,4)5)38-26-11-9-10-25(27(24)26)37-21-36-6;1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21;1-19(2,3)32-18(26)25-10-8-20(9-11-25)12-16(33-34(27,28)21(22,23)24)17-14(30-13-29-4)6-5-7-15(17)31-20;1-7-19(8-2)14(20)13-10-9-12(11-18-13)17-21-15(3,4)16(5,6)22-17;1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h9-15,20H,7-8,16-19,21H2,1-6H3;5-11,16,25,27H,3-4,12-15H2,1-2H3;5-7,12H,8-11,13H2,1-4H3;9-11H,7-8H2,1-6H3;5-8,15-16H,3-4H2,1-2H3.
What are the key properties of tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide?
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide has a molecular weight of 1963.93 g/mol, XLogP of 15.32, 24 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 158326917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).