7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate

C54H62F8N6O10 — CID 160998721

About 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate

7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 160998721) has the molecular formula C54H62F8N6O10 and a molecular weight of 1107.11 g/mol. Its IUPAC name is 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
• PubChem CID: 160998721
• Molecular Formula: C54H62F8N6O10
• Molecular Weight: 1107.11 g/mol
• Exact Mass: 1106.44
• IUPAC Name: 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C)c(N3C[C@H]4C(F)(F)CC[C@@]4(NC(=O)OC(C)(C)C)C3)c(F)cc2c1=O.Cc1c(N2C[C@H]3C(F)(F)CC[C@@]3(NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12
• InChI: InChI=1S/C28H33F4N3O5.C26H29F4N3O5/c1-6-39-24(37)16-11-35(19-10-17(19)29)21-14(2)22(18(30)9-15(21)23(16)36)34-12-20-27(13-34,7-8-28(20,31)32)33-25(38)40-26(3,4)5;1-12-19-13(21(34)14(22(35)36)9-33(19)17-8-15(17)27)7-16(28)20(12)32-10-18-25(11-32,5-6-26(18,29)30)31-23(37)38-24(2,3)4/h9,11,17,19-20H,6-8,10,12-13H2,1-5H3,(H,33,38);7,9,15,17-18H,5-6,8,10-11H2,1-4H3,(H,31,37)(H,35,36)/t17-,19+,20+,27+;15-,17+,18+,25+/m00/s1
• InChIKey: TVOVRJUDSGEZAQ-UTAOONEUSA-N
• XLogP: 9.60
• TPSA: 190.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.11
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate?

The IUPAC name of 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate (CID 160998721) is 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@@H]2C[C@@H]2F)c2c(C)c(N3C[C@H]4C(F)(F)CC[C@@]4(NC(=O)OC(C)(C)C)C3)c(F)cc2c1=O.Cc1c(N2C[C@H]3C(F)(F)CC[C@@]3(NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.

What is the InChIKey of 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate?

The InChIKey is TVOVRJUDSGEZAQ-UTAOONEUSA-N. The full InChI is InChI=1S/C28H33F4N3O5.C26H29F4N3O5/c1-6-39-24(37)16-11-35(19-10-17(19)29)21-14(2)22(18(30)9-15(21)23(16)36)34-12-20-27(13-34,7-8-28(20,31)32)33-25(38)40-26(3,4)5;1-12-19-13(21(34)14(22(35)36)9-33(19)17-8-15(17)27)7-16(28)20(12)32-10-18-25(11-32,5-6-26(18,29)30)31-23(37)38-24(2,3)4/h9,11,17,19-20H,6-8,10,12-13H2,1-5H3,(H,33,38);7,9,15,17-18H,5-6,8,10-11H2,1-4H3,(H,31,37)(H,35,36)/t17-,19+,20+,27+;15-,17+,18+,25+/m00/s1.

What are the key properties of 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate?

7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 1107.11 g/mol, XLogP of 9.60, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 160998721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).