2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C59H63ClF3N3O14 — CID 163990680

IUPAC2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)CCl.COC(=O)/C=C(/C)N.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@@H]1c1cccc(F)c1C1CC1.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1C1CC1.O=Cc1cccc(F)c1C1CC1
InChIInChI=1S/2C19H18FNO4.C10H9FO.C6H9ClO3.C5H9NO2/c2*1-9-14(18(22)24-2)16(17-13(21-9)8-25-19(17)23)11-4-3-5-12(20)15(11)10-6-7-10;11-9-3-1-2-8(6-12)10(9)7-4-5-7;1-2-10-6(9)3-5(8)4-7;1-4(6)3-5(7)8-2/h2*3-5,10,16,21H,6-8H2,1-2H3;1-3,6-7H,4-5H2;2-4H2,1H3;3H,6H2,1-2H3/b;;;;4-3-/t2*16-;;;/m10.../s1
InChIKeyUAJHEXRWGXLDAL-KOTAURJRSA-N
MW1130.61 g/mol
LogP8.58
Rot. Bonds13

About 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 163990680) has the molecular formula C59H63ClF3N3O14 and a molecular weight of 1130.61 g/mol. Its IUPAC name is 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID163990680
Molecular FormulaC59H63ClF3N3O14
Molecular Weight1130.61 g/mol
Exact Mass1129.40
IUPAC Name2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)CCl.COC(=O)/C=C(/C)N.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@@H]1c1cccc(F)c1C1CC1.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1C1CC1.O=Cc1cccc(F)c1C1CC1
InChIInChI=1S/2C19H18FNO4.C10H9FO.C6H9ClO3.C5H9NO2/c2*1-9-14(18(22)24-2)16(17-13(21-9)8-25-19(17)23)11-4-3-5-12(20)15(11)10-6-7-10;11-9-3-1-2-8(6-12)10(9)7-4-5-7;1-2-10-6(9)3-5(8)4-7;1-4(6)3-5(7)8-2/h2*3-5,10,16,21H,6-8H2,1-2H3;1-3,6-7H,4-5H2;2-4H2,1H3;3H,6H2,1-2H3/b;;;;4-3-/t2*16-;;;/m10.../s1
InChIKeyUAJHEXRWGXLDAL-KOTAURJRSA-N
XLogP8.58
TPSA242.02 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.61
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-(2-cyclobutyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 162498059
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 163484060
methyl 2-ethyl-4-(2-ethyl-3-fluorophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl 4-(2-ethyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 175883059
methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 162519206
methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 162498027
ethyl 4-(2-methoxycarbonylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242030
ethyl 2-methyl-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 70489228
methyl (4R)-4-[2-(difluoromethoxy)-3-fluorophenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;molecular hydrogen
CID 163553392
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170
methyl (4R)-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;molecular hydrogen
CID 162519203
methyl (4R)-4-[2-[(1S)-1,2-difluoroethyl]-3-fluorophenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;molecular hydrogen
CID 163941329
ethyl 2-methyl-5-oxo-4-(2-phenylsulfanylphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242073

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 163990680) is 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CCOC(=O)CC(=O)CCl.COC(=O)/C=C(/C)N.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@@H]1c1cccc(F)c1C1CC1.COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1C1CC1.O=Cc1cccc(F)c1C1CC1.
What is the InChIKey of 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is UAJHEXRWGXLDAL-KOTAURJRSA-N. The full InChI is InChI=1S/2C19H18FNO4.C10H9FO.C6H9ClO3.C5H9NO2/c2*1-9-14(18(22)24-2)16(17-13(21-9)8-25-19(17)23)11-4-3-5-12(20)15(11)10-6-7-10;11-9-3-1-2-8(6-12)10(9)7-4-5-7;1-2-10-6(9)3-5(8)4-7;1-4(6)3-5(7)8-2/h2*3-5,10,16,21H,6-8H2,1-2H3;1-3,6-7H,4-5H2;2-4H2,1H3;3H,6H2,1-2H3/b;;;;4-3-/t2*16-;;;/m10.../s1.
What are the key properties of 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 1130.61 g/mol, XLogP of 8.58, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-fluorobenzaldehyde;ethyl 4-chloro-3-oxobutanoate;methyl (Z)-3-aminobut-2-enoate;methyl (4S)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-(2-cyclopropyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 163990680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).