ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate

C32H41F2N3O7 — CID 66604769

About ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate (PubChem CID 66604769) has the molecular formula C32H41F2N3O7 and a molecular weight of 617.69 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 66604769
• Molecular Formula: C32H41F2N3O7
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.29
• IUPAC Name: ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(/C=C\C[C@@H]3[C@H](NC(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)c(F)c(F)cc2c1=O
• InChI: InChI=1S/C32H41F2N3O7/c1-8-42-28(39)21-17-37(18-12-13-18)26-19(25(34)22(33)16-20(26)27(21)38)10-9-11-24-23(35-29(40)43-31(2,3)4)14-15-36(24)30(41)44-32(5,6)7/h9-10,16-18,23-24H,8,11-15H2,1-7H3,(H,35,40)/b10-9-/t23-,24-/m1/s1
• InChIKey: SPBNAMFMONBOER-FIOVZVJTSA-N
• XLogP: 6.10
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate (CID 66604769) is ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(/C=C\C[C@@H]3[C@H](NC(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)c(F)c(F)cc2c1=O.

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

The InChIKey is SPBNAMFMONBOER-FIOVZVJTSA-N. The full InChI is InChI=1S/C32H41F2N3O7/c1-8-42-28(39)21-17-37(18-12-13-18)26-19(25(34)22(33)16-20(26)27(21)38)10-9-11-24-23(35-29(40)43-31(2,3)4)14-15-36(24)30(41)44-32(5,6)7/h9-10,16-18,23-24H,8,11-15H2,1-7H3,(H,35,40)/b10-9-/t23-,24-/m1/s1.

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

ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 617.69 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-6,7-difluoro-8-[(Z)-3-[(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 66604769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).