ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate

C27H36FN3O5 — CID 118864736

About ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate

ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate (PubChem CID 118864736) has the molecular formula C27H36FN3O5 and a molecular weight of 501.60 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate
• PubChem CID: 118864736
• Molecular Formula: C27H36FN3O5
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate
• SMILES: CCOC(=O)c1cc(=O)n(C2CC2)c2c(C)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(F)cc12
• InChI: InChI=1S/C27H36FN3O5/c1-7-35-25(33)20-13-22(32)31(18-8-9-18)23-15(2)24(21(28)12-19(20)23)30-11-10-17(14-30)16(3)29-26(34)36-27(4,5)6/h12-13,16-18H,7-11,14H2,1-6H3,(H,29,34)/t16-,17+/m0/s1
• InChIKey: KSWKVOXLQSSYFO-DLBZAZTESA-N
• XLogP: 4.70
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate (CID 118864736) is ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate is CCOC(=O)c1cc(=O)n(C2CC2)c2c(C)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(F)cc12.

What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate?

The InChIKey is KSWKVOXLQSSYFO-DLBZAZTESA-N. The full InChI is InChI=1S/C27H36FN3O5/c1-7-35-25(33)20-13-22(32)31(18-8-9-18)23-15(2)24(21(28)12-19(20)23)30-11-10-17(14-30)16(3)29-26(34)36-27(4,5)6/h12-13,16-18H,7-11,14H2,1-6H3,(H,29,34)/t16-,17+/m0/s1.

What are the key properties of ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate?

ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinoline-4-carboxylate is sourced from PubChem (CID 118864736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).