7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate

C69H90BF7N6O14 — CID 158870210

About 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate

7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 158870210) has the molecular formula C69H90BF7N6O14 and a molecular weight of 1371.30 g/mol. Its IUPAC name is 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 158870210
• Molecular Formula: C69H90BF7N6O14
• Molecular Weight: 1371.30 g/mol
• Exact Mass: 1370.65
• IUPAC Name: 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: CCC1CN(C(=O)OCc2ccccc2)CC1(C)CC(=O)OC(C)(C)C.CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)CC1(C)N.CCC1CNCC1(C)CC(=O)OC(C)(C)C.COc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12
• InChI: InChI=1S/C21H25F2N3O4.C21H31NO4.C14H9BF5NO4.C13H25NO2/c1-4-10-7-25(9-21(10,2)24)17-14(23)5-11-16(19(17)30-3)26(15-6-13(15)22)8-12(18(11)27)20(28)29;1-6-17-13-22(19(24)25-14-16-10-8-7-9-11-16)15-21(17,5)12-18(23)26-20(2,3)4;1-24-13-10(18)8(17)2-5-11(13)21(9-3-7(9)16)4-6(12(5)22)14(23)25-15(19)20;1-6-10-8-14-9-13(10,5)7-11(15)16-12(2,3)4/h5,8,10,13,15H,4,6-7,9,24H2,1-3H3,(H,28,29);7-11,17H,6,12-15H2,1-5H3;2,4,7,9H,3H2,1H3;10,14H,6-9H2,1-5H3/t10?,13-,15+,21?;;7-,9+;/m0.0./s1
• InChIKey: JBTBJSUQVSFOGE-RGBPTSEDSA-N
• XLogP: 12.10
• TPSA: 249.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.30
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate (CID 158870210) is 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate is CCC1CN(C(=O)OCc2ccccc2)CC1(C)CC(=O)OC(C)(C)C.CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)CC1(C)N.CCC1CNCC1(C)CC(=O)OC(C)(C)C.COc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12.

What is the InChIKey of 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is JBTBJSUQVSFOGE-RGBPTSEDSA-N. The full InChI is InChI=1S/C21H25F2N3O4.C21H31NO4.C14H9BF5NO4.C13H25NO2/c1-4-10-7-25(9-21(10,2)24)17-14(23)5-11-16(19(17)30-3)26(15-6-13(15)22)8-12(18(11)27)20(28)29;1-6-17-13-22(19(24)25-14-16-10-8-7-9-11-16)15-21(17,5)12-18(23)26-20(2,3)4;1-24-13-10(18)8(17)2-5-11(13)21(9-3-7(9)16)4-6(12(5)22)14(23)25-15(19)20;1-6-10-8-14-9-13(10,5)7-11(15)16-12(2,3)4/h5,8,10,13,15H,4,6-7,9,24H2,1-3H3,(H,28,29);7-11,17H,6,12-15H2,1-5H3;2,4,7,9H,3H2,1H3;10,14H,6-9H2,1-5H3/t10?,13-,15+,21?;;7-,9+;/m0.0./s1.

What are the key properties of 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate?

7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 1371.30 g/mol, XLogP of 12.10, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-4-ethyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;benzyl 4-ethyl-3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(4-ethyl-3-methylpyrrolidin-3-yl)acetate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 158870210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).