ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid

C22H24F5N3O6 — CID 67679941

About ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67679941) has the molecular formula C22H24F5N3O6 and a molecular weight of 521.44 g/mol. Its IUPAC name is ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 67679941
• Molecular Formula: C22H24F5N3O6
• Molecular Weight: 521.44 g/mol
• Exact Mass: 521.16
• IUPAC Name: ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(F)c(N3C[C@@H](N)[C@@H](OC)C3)c(F)cc2c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23F2N3O4.C2HF3O2/c1-3-29-20(27)12-7-25(10-4-5-10)17-11(19(12)26)6-13(21)18(16(17)22)24-8-14(23)15(9-24)28-2;3-2(4,5)1(6)7/h6-7,10,14-15H,3-5,8-9,23H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
• InChIKey: ZHYOPPQGNVNJII-LIOBNPLQSA-N
• XLogP: 2.59
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid (CID 67679941) is ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cn(C2CC2)c2c(F)c(N3C[C@@H](N)[C@@H](OC)C3)c(F)cc2c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is ZHYOPPQGNVNJII-LIOBNPLQSA-N. The full InChI is InChI=1S/C20H23F2N3O4.C2HF3O2/c1-3-29-20(27)12-7-25(10-4-5-10)17-11(19(12)26)6-13(21)18(16(17)22)24-8-14(23)15(9-24)28-2;3-2(4,5)1(6)7/h6-7,10,14-15H,3-5,8-9,23H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1.

What are the key properties of ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid?

ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 521.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67679941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).