7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid

C19H22FN3O5 — CID 54731442

About 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid

7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid (PubChem CID 54731442) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
• PubChem CID: 54731442
• Molecular Formula: C19H22FN3O5
• Molecular Weight: 391.40 g/mol
• Exact Mass: 391.15
• IUPAC Name: 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
• SMILES: COc1c(N2C[C@H](C)[C@@H](N)C2)c(F)cc2c(=O)c(O)c(C(=O)O)n(C3CC3)c12
• InChI: InChI=1S/C19H22FN3O5/c1-8-6-22(7-12(8)21)14-11(20)5-10-13(18(14)28-2)23(9-3-4-9)15(19(26)27)17(25)16(10)24/h5,8-9,12,25H,3-4,6-7,21H2,1-2H3,(H,26,27)/t8-,12-/m0/s1
• InChIKey: KIXHBMDMLHIKDD-UFBFGSQYSA-N
• XLogP: 1.67
• TPSA: 118.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.40
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid?

The IUPAC name of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid (CID 54731442) is 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid.

What is the SMILES notation for 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid?

The canonical SMILES for 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid is COc1c(N2C[C@H](C)[C@@H](N)C2)c(F)cc2c(=O)c(O)c(C(=O)O)n(C3CC3)c12.

What is the InChIKey of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid?

The InChIKey is KIXHBMDMLHIKDD-UFBFGSQYSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-8-6-22(7-12(8)21)14-11(20)5-10-13(18(14)28-2)23(9-3-4-9)15(19(26)27)17(25)16(10)24/h5,8-9,12,25H,3-4,6-7,21H2,1-2H3,(H,26,27)/t8-,12-/m0/s1.

What are the key properties of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid?

7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid has a molecular weight of 391.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 54731442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).