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

C30H39F2N3O7 — CID 70953107

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

ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 70953107) has the molecular formula C30H39F2N3O7 and a molecular weight of 591.65 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 70953107
• Molecular Formula: C30H39F2N3O7
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.28
• IUPAC Name: ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(C[C@H]3C[C@@H](NC(=O)OC(C)(C)C)CN3C(=O)OC(C)(C)C)c(F)c(F)cc2c1=O
• InChI: InChI=1S/C30H39F2N3O7/c1-8-40-26(37)21-15-34(17-9-10-17)24-19(23(32)22(31)13-20(24)25(21)36)12-18-11-16(33-27(38)41-29(2,3)4)14-35(18)28(39)42-30(5,6)7/h13,15-18H,8-12,14H2,1-7H3,(H,33,38)/t16-,18-/m1/s1
• InChIKey: HKYOZFOJCVJHTC-SJLPKXTDSA-N
• XLogP: 5.24
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	5.24
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-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate (CID 70953107) is ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(C[C@H]3C[C@@H](NC(=O)OC(C)(C)C)CN3C(=O)OC(C)(C)C)c(F)c(F)cc2c1=O.

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

The InChIKey is HKYOZFOJCVJHTC-SJLPKXTDSA-N. The full InChI is InChI=1S/C30H39F2N3O7/c1-8-40-26(37)21-15-34(17-9-10-17)24-19(23(32)22(31)13-20(24)25(21)36)12-18-11-16(33-27(38)41-29(2,3)4)14-35(18)28(39)42-30(5,6)7/h13,15-18H,8-12,14H2,1-7H3,(H,33,38)/t16-,18-/m1/s1.

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

ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 591.65 g/mol, XLogP of 5.24, 6 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-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 70953107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).