7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate

C45H52BF9N6O9 — CID 160776323

About 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate

7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 160776323) has the molecular formula C45H52BF9N6O9 and a molecular weight of 1002.74 g/mol. Its IUPAC name is 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
• PubChem CID: 160776323
• Molecular Formula: C45H52BF9N6O9
• Molecular Weight: 1002.74 g/mol
• Exact Mass: 1002.37
• IUPAC Name: 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@]1(C)CNC[C@@H]1CF.COc1c(N2C[C@H](CF)[C@](C)(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.Cc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12
• InChI: InChI=1S/C20H22F3N3O4.C14H9BF5NO3.C11H21FN2O2/c1-20(24)8-25(6-9(20)5-21)16-13(23)3-10-15(18(16)30-2)26(14-4-12(14)22)7-11(17(10)27)19(28)29;1-5-11(18)9(17)2-6-12(5)21(10-3-8(10)16)4-7(13(6)22)14(23)24-15(19)20;1-10(2,3)16-9(15)14-11(4)7-13-6-8(11)5-12/h3,7,9,12,14H,4-6,8,24H2,1-2H3,(H,28,29);2,4,8,10H,3H2,1H3;8,13H,5-7H2,1-4H3,(H,14,15)/t9-,12-,14+,20+;8-,10+;8-,11+/m000/s1
• InChIKey: RZZLFCGAPPQHLC-QELIIRDCSA-N
• XLogP: 6.66
• TPSA: 196.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.74
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate?

The IUPAC name of 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate (CID 160776323) is 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate is CC(C)(C)OC(=O)N[C@]1(C)CNC[C@@H]1CF.COc1c(N2C[C@H](CF)[C@](C)(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.Cc1c(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-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate?

The InChIKey is RZZLFCGAPPQHLC-QELIIRDCSA-N. The full InChI is InChI=1S/C20H22F3N3O4.C14H9BF5NO3.C11H21FN2O2/c1-20(24)8-25(6-9(20)5-21)16-13(23)3-10-15(18(16)30-2)26(14-4-12(14)22)7-11(17(10)27)19(28)29;1-5-11(18)9(17)2-6-12(5)21(10-3-8(10)16)4-7(13(6)22)14(23)24-15(19)20;1-10(2,3)16-9(15)14-11(4)7-13-6-8(11)5-12/h3,7,9,12,14H,4-6,8,24H2,1-2H3,(H,28,29);2,4,8,10H,3H2,1H3;8,13H,5-7H2,1-4H3,(H,14,15)/t9-,12-,14+,20+;8-,10+;8-,11+/m000/s1.

What are the key properties of 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate?

7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 1002.74 g/mol, XLogP of 6.66, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(3S,4S)-4-(fluoromethyl)-3-methylpyrrolidin-3-yl]carbamate;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 160776323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).