ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

C18H19F2N3O3S — CID 154481965

About ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 154481965) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
• PubChem CID: 154481965
• Molecular Formula: C18H19F2N3O3S
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.11
• IUPAC Name: ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c2n(c3cc(N4CC[C@H](N)C4)c(F)cc3c1=O)[C@H](CF)S2
• InChI: InChI=1S/C18H19F2N3O3S/c1-2-26-18(25)15-16(24)10-5-11(20)13(22-4-3-9(21)8-22)6-12(10)23-14(7-19)27-17(15)23/h5-6,9,14H,2-4,7-8,21H2,1H3/t9-,14-/m0/s1
• InChIKey: ACOOPKFHYLVLFZ-XPTSAGLGSA-N
• XLogP: 2.43
• TPSA: 77.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?

The IUPAC name of ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (CID 154481965) is ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

What is the SMILES notation for ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?

The canonical SMILES for ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is CCOC(=O)c1c2n(c3cc(N4CC[C@H](N)C4)c(F)cc3c1=O)[C@H](CF)S2.

What is the InChIKey of ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?

The InChIKey is ACOOPKFHYLVLFZ-XPTSAGLGSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c1-2-26-18(25)15-16(24)10-5-11(20)13(22-4-3-9(21)8-22)6-12(10)23-14(7-19)27-17(15)23/h5-6,9,14H,2-4,7-8,21H2,1H3/t9-,14-/m0/s1.

What are the key properties of ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?

ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S)-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 154481965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).