tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate

C54H73BrF2N6O12 — CID 158773861

About tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate

tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate (PubChem CID 158773861) has the molecular formula C54H73BrF2N6O12 and a molecular weight of 1116.11 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate
• PubChem CID: 158773861
• Molecular Formula: C54H73BrF2N6O12
• Molecular Weight: 1116.11 g/mol
• Exact Mass: 1114.44
• IUPAC Name: tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate
• SMILES: COC(=O)CBr.COC(=O)COc1cc(=O)n(C2CC2)c2c(C)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(F)cc12.Cc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(O)cc(=O)n(C3CC3)c12
• InChI: InChI=1S/C27H36FN3O6.C24H32FN3O4.C3H5BrO2/c1-15-24-19(21(36-14-23(33)35-6)12-22(32)31(24)18-7-8-18)11-20(28)25(15)30-10-9-17(13-30)16(2)29-26(34)37-27(3,4)5;1-13-21-17(19(29)11-20(30)28(21)16-6-7-16)10-18(25)22(13)27-9-8-15(12-27)14(2)26-23(31)32-24(3,4)5;1-6-3(5)2-4/h11-12,16-18H,7-10,13-14H2,1-6H3,(H,29,34);10-11,14-16,29H,6-9,12H2,1-5H3,(H,26,31);2H2,1H3/t16-,17+;14-,15+;/m00./s1
• InChIKey: IQFLIVJUUQJNTC-VCARIJGMSA-N
• XLogP: 8.86
• TPSA: 209.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.11
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate?

The IUPAC name of tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate (CID 158773861) is tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate?

The canonical SMILES for tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate is COC(=O)CBr.COC(=O)COc1cc(=O)n(C2CC2)c2c(C)c(N3CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C3)c(F)cc12.Cc1c(N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)c(F)cc2c(O)cc(=O)n(C3CC3)c12.

What is the InChIKey of tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate?

The InChIKey is IQFLIVJUUQJNTC-VCARIJGMSA-N. The full InChI is InChI=1S/C27H36FN3O6.C24H32FN3O4.C3H5BrO2/c1-15-24-19(21(36-14-23(33)35-6)12-22(32)31(24)18-7-8-18)11-20(28)25(15)30-10-9-17(13-30)16(2)29-26(34)37-27(3,4)5;1-13-21-17(19(29)11-20(30)28(21)16-6-7-16)10-18(25)22(13)27-9-8-15(12-27)14(2)26-23(31)32-24(3,4)5;1-6-3(5)2-4/h11-12,16-18H,7-10,13-14H2,1-6H3,(H,29,34);10-11,14-16,29H,6-9,12H2,1-5H3,(H,26,31);2H2,1H3/t16-,17+;14-,15+;/m00./s1.

What are the key properties of tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate?

tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate has a molecular weight of 1116.11 g/mol, XLogP of 8.86, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[(3R)-1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate;methyl 2-bromoacetate;methyl 2-[1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-2-oxoquinolin-4-yl]oxyacetate is sourced from PubChem (CID 158773861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).