ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

C23H23F4N3O6 — CID 87071284

About ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 87071284) has the molecular formula C23H23F4N3O6 and a molecular weight of 513.44 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 87071284
• Molecular Formula: C23H23F4N3O6
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.15
• IUPAC Name: ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(C=O)c(N3CC[C@@H](NC(=O)C(F)(F)F)[C@H]3CO)c(F)cc2c1=O
• InChI: InChI=1S/C23H23F4N3O6/c1-2-36-21(34)13-8-30(11-3-4-11)18-12(20(13)33)7-15(24)19(14(18)9-31)29-6-5-16(17(29)10-32)28-22(35)23(25,26)27/h7-9,11,16-17,32H,2-6,10H2,1H3,(H,28,35)/t16-,17-/m1/s1
• InChIKey: CEAIINZKTAFLCC-IAGOWNOFSA-N
• XLogP: 2.08
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 87071284) is ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(C=O)c(N3CC[C@@H](NC(=O)C(F)(F)F)[C@H]3CO)c(F)cc2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is CEAIINZKTAFLCC-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H23F4N3O6/c1-2-36-21(34)13-8-30(11-3-4-11)18-12(20(13)33)7-15(24)19(14(18)9-31)29-6-5-16(17(29)10-32)28-22(35)23(25,26)27/h7-9,11,16-17,32H,2-6,10H2,1H3,(H,28,35)/t16-,17-/m1/s1.

What are the key properties of ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 513.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-6-fluoro-8-formyl-7-[(2S,3R)-2-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 87071284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).