acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane

C91H143BrClF2IN14O27 — CID 159004187

About acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane

acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane (PubChem CID 159004187) has the molecular formula C91H143BrClF2IN14O27 and a molecular weight of 2145.47 g/mol. Its IUPAC name is acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane.

Molecular Properties

• Compound Name: acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane
• PubChem CID: 159004187
• Molecular Formula: C91H143BrClF2IN14O27
• Molecular Weight: 2145.47 g/mol
• Exact Mass: 2142.81
• IUPAC Name: acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane
• SMILES: C.C.C.C1CCOC1.CC(=O)O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1CN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CC(C)C1=O.CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc(F)c([N+](=O)[O-])c2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CI.O=[N+]([O-])c1cc(CBr)ccc1F.[H]/N=N/N=NCl
• InChI: InChI=1S/C22H27FN4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C7H5BrFNO2.C4H8O.C2H4O2.CH3I.3CH4.ClHN4/c1-6-32-20(28)18-15-12-25(21(29)33-22(3,4)5)10-13(2)19(15)26(24-18)11-14-7-8-16(23)17(9-14)27(30)31;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;1-6-21-13(19)12(18)10-8-16(7-9(2)11(10)17)14(20)22-15(3,4)5;1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;8-4-5-1-2-6(9)7(3-5)10(11)12;1-2-4-5-3-1;1-2(3)4;1-2;;;;1-3-5-4-2/h7-9,13H,6,10-12H2,1-5H3;10H,6-9H2,1-5H3;9-10H,6-8H2,1-5H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;1-3H,4H2;1-4H2;1H3,(H,3,4);1H3;3*1H4;2H/b;;;;;;;;;;;;4-2+,5-3?
• InChIKey: SFULTTARCGQKIS-VDCREMSMSA-N
• XLogP: 18.82
• TPSA: 518.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2145.47
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane?

The IUPAC name of acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane (CID 159004187) is acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane.

What is the SMILES notation for acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane?

The canonical SMILES for acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane is C.C.C.C1CCOC1.CC(=O)O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1CN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CC(C)C1=O.CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc(F)c([N+](=O)[O-])c2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CI.O=[N+]([O-])c1cc(CBr)ccc1F.[H]/N=N/N=NCl.

What is the InChIKey of acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane?

The InChIKey is SFULTTARCGQKIS-VDCREMSMSA-N. The full InChI is InChI=1S/C22H27FN4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C7H5BrFNO2.C4H8O.C2H4O2.CH3I.3CH4.ClHN4/c1-6-32-20(28)18-15-12-25(21(29)33-22(3,4)5)10-13(2)19(15)26(24-18)11-14-7-8-16(23)17(9-14)27(30)31;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;1-6-21-13(19)12(18)10-8-16(7-9(2)11(10)17)14(20)22-15(3,4)5;1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;8-4-5-1-2-6(9)7(3-5)10(11)12;1-2-4-5-3-1;1-2(3)4;1-2;;;;1-3-5-4-2/h7-9,13H,6,10-12H2,1-5H3;10H,6-9H2,1-5H3;9-10H,6-8H2,1-5H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;1-3H,4H2;1-4H2;1H3,(H,3,4);1H3;3*1H4;2H/b;;;;;;;;;;;;4-2+,5-3?.

What are the key properties of acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane?

acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane has a molecular weight of 2145.47 g/mol, XLogP of 18.82, 13 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-(bromomethyl)-1-fluoro-2-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 1-[(4-fluoro-3-nitrophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane;oxolane is sourced from PubChem (CID 159004187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).