1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H27F2N3O6 — CID 19382235

About 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 19382235) has the molecular formula C23H27F2N3O6 and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 19382235
• Molecular Formula: C23H27F2N3O6
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.19
• IUPAC Name: 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCC1(O)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
• InChI: InChI=1S/C23H27F2N3O6/c1-22(2,3)34-21(32)26-10-23(33)6-7-27(11-23)18-15(24)8-13-17(16(18)25)28(12-4-5-12)9-14(19(13)29)20(30)31/h8-9,12,33H,4-7,10-11H2,1-3H3,(H,26,32)(H,30,31)
• InChIKey: GPSACQVERGSMDX-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 19382235) is 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)NCC1(O)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.

What is the InChIKey of 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GPSACQVERGSMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O6/c1-22(2,3)34-21(32)26-10-23(33)6-7-27(11-23)18-15(24)8-13-17(16(18)25)28(12-4-5-12)9-14(19(13)29)20(30)31/h8-9,12,33H,4-7,10-11H2,1-3H3,(H,26,32)(H,30,31).

What are the key properties of 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19382235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).