ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate

C22H25F2N3O3 — CID 66615340

About ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 66615340) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 66615340
• Molecular Formula: C22H25F2N3O3
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.19
• IUPAC Name: ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(/C=C\C[C@H]3C[C@H](N)CN3)c(F)c(F)cc2c1=O
• InChI: InChI=1S/C22H25F2N3O3/c1-2-30-22(29)17-11-27(14-6-7-14)20-15(5-3-4-13-8-12(25)10-26-13)19(24)18(23)9-16(20)21(17)28/h3,5,9,11-14,26H,2,4,6-8,10,25H2,1H3/b5-3-/t12-,13-/m0/s1
• InChIKey: HWGOKKWTUWTYNR-UARNIUSMSA-N
• XLogP: 2.88
• TPSA: 86.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 66615340) is ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(/C=C\C[C@H]3C[C@H](N)CN3)c(F)c(F)cc2c1=O.

What is the InChIKey of ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is HWGOKKWTUWTYNR-UARNIUSMSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-2-30-22(29)17-11-27(14-6-7-14)20-15(5-3-4-13-8-12(25)10-26-13)19(24)18(23)9-16(20)21(17)28/h3,5,9,11-14,26H,2,4,6-8,10,25H2,1H3/b5-3-/t12-,13-/m0/s1.

What are the key properties of ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate?

ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[(Z)-3-[(2S,4S)-4-aminopyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 66615340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).