7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid

C26H30FN3O8S — CID 88513473

About 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid

7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 88513473) has the molecular formula C26H30FN3O8S and a molecular weight of 563.60 g/mol. Its IUPAC name is 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid
• PubChem CID: 88513473
• Molecular Formula: C26H30FN3O8S
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.17
• IUPAC Name: 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid
• SMILES: COc1c(N2C[C@@H](N)[C@@H](OC)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C19H22FN3O5.C7H8O3S/c1-27-14-8-22(7-13(14)21)16-12(20)5-10-15(18(16)28-2)23(9-3-4-9)6-11(17(10)24)19(25)26;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9,13-14H,3-4,7-8,21H2,1-2H3,(H,25,26);2-5H,1H3,(H,8,9,10)/t13-,14+;/m1./s1
• InChIKey: KTVXQJARXSADQB-DFQHDRSWSA-N
• XLogP: 2.59
• TPSA: 161.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid?

The IUPAC name of 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid (CID 88513473) is 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid.

What is the SMILES notation for 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid?

The canonical SMILES for 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid is COc1c(N2C[C@@H](N)[C@@H](OC)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid?

The InChIKey is KTVXQJARXSADQB-DFQHDRSWSA-N. The full InChI is InChI=1S/C19H22FN3O5.C7H8O3S/c1-27-14-8-22(7-13(14)21)16-12(20)5-10-15(18(16)28-2)23(9-3-4-9)6-11(17(10)24)19(25)26;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9,13-14H,3-4,7-8,21H2,1-2H3,(H,25,26);2-5H,1H3,(H,8,9,10)/t13-,14+;/m1./s1.

What are the key properties of 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid?

7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 563.60 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88513473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).