8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C22H24ClF2N3O5 — CID 10096830

About 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10096830) has the molecular formula C22H24ClF2N3O5 and a molecular weight of 483.90 g/mol. Its IUPAC name is 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10096830
• Molecular Formula: C22H24ClF2N3O5
• Molecular Weight: 483.90 g/mol
• Exact Mass: 483.14
• IUPAC Name: 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@H]4C[C@H]4F)c3c2Cl)C1
• InChI: InChI=1S/C22H24ClF2N3O5/c1-22(2,3)33-21(32)26-10-4-5-27(8-10)18-14(25)6-11-17(16(18)23)28(15-7-13(15)24)9-12(19(11)29)20(30)31/h6,9-10,13,15H,4-5,7-8H2,1-3H3,(H,26,32)(H,30,31)/t10-,13+,15-/m0/s1
• InChIKey: FICDETHKOKJGEH-ZBINZKHDSA-N
• XLogP: 3.88
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.90
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 10096830) is 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@H]4C[C@H]4F)c3c2Cl)C1.

What is the InChIKey of 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FICDETHKOKJGEH-ZBINZKHDSA-N. The full InChI is InChI=1S/C22H24ClF2N3O5/c1-22(2,3)33-21(32)26-10-4-5-27(8-10)18-14(25)6-11-17(16(18)23)28(15-7-13(15)24)9-12(19(11)29)20(30)31/h6,9-10,13,15H,4-5,7-8H2,1-3H3,(H,26,32)(H,30,31)/t10-,13+,15-/m0/s1.

What are the key properties of 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 483.90 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10096830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).