1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C27H36FN3O6 — CID 57267803

About 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 57267803) has the molecular formula C27H36FN3O6 and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 57267803
• Molecular Formula: C27H36FN3O6
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.26
• IUPAC Name: 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCOc1c(N2CC[C@@H]([C@H](C)NCC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C27H36FN3O6/c1-6-36-25-22-18(24(33)19(26(34)35)14-31(22)17-7-8-17)11-20(28)23(25)30-10-9-16(13-30)15(2)29-12-21(32)37-27(3,4)5/h11,14-17,29H,6-10,12-13H2,1-5H3,(H,34,35)/t15-,16+/m0/s1
• InChIKey: PSJCTYYKCJDCQR-JKSUJKDBSA-N
• XLogP: 3.72
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 57267803) is 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCOc1c(N2CC[C@@H]([C@H](C)NCC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is PSJCTYYKCJDCQR-JKSUJKDBSA-N. The full InChI is InChI=1S/C27H36FN3O6/c1-6-36-25-22-18(24(33)19(26(34)35)14-31(22)17-7-8-17)11-20(28)23(25)30-10-9-16(13-30)15(2)29-12-21(32)37-27(3,4)5/h11,14-17,29H,6-10,12-13H2,1-5H3,(H,34,35)/t15-,16+/m0/s1.

What are the key properties of 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 517.60 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-8-ethoxy-6-fluoro-7-[(3R)-3-[(1S)-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 57267803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).