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;iodomethane;methane;oxolane

C92H146BrF2IN10O27 — CID 160858016

IUPACacetic 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;iodomethane;methane;oxolane
SMILESC.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
InChIInChI=1S/C22H27FN4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C7H5BrFNO2.C4H8O.C2H4O2.CH3I.4CH4/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;;;;/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;4*1H4
InChIKeyYKPGUDPQIZWSGC-UHFFFAOYSA-N
MW2069.03 g/mol
LogP17.92
Rot. Bonds12

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;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;iodomethane;methane;oxolane (PubChem CID 160858016) has the molecular formula C92H146BrF2IN10O27 and a molecular weight of 2069.03 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;iodomethane;methane;oxolane.

Molecular Properties

Compound Nameacetic 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;iodomethane;methane;oxolane
PubChem CID160858016
Molecular FormulaC92H146BrF2IN10O27
Molecular Weight2069.03 g/mol
Exact Mass2066.86
IUPAC Nameacetic 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;iodomethane;methane;oxolane
SMILESC.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
InChIInChI=1S/C22H27FN4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C7H5BrFNO2.C4H8O.C2H4O2.CH3I.4CH4/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;;;;/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;4*1H4
InChIKeyYKPGUDPQIZWSGC-UHFFFAOYSA-N
XLogP17.92
TPSA457.87 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.03
LogP ≤ 517.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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;iodomethane;methane;oxolane with MolForge

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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;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;iodomethane;methane;oxolane (CID 160858016) 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;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;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;iodomethane;methane;oxolane is C.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.
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;iodomethane;methane;oxolane?
The InChIKey is YKPGUDPQIZWSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C7H5BrFNO2.C4H8O.C2H4O2.CH3I.4CH4/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;;;;/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;4*1H4.
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;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;iodomethane;methane;oxolane has a molecular weight of 2069.03 g/mol, XLogP of 17.92, 12 rotatable bonds, 1 hydrogen bond donors, and 29 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;iodomethane;methane;oxolane is sourced from PubChem (CID 160858016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).