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

C₃₃H₄₃F₂N₃O₇ — CID 123923654

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

Ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate (PubChem CID 123923654) has the molecular formula C₃₃H₄₃F₂N₃O₇ and a molecular weight of 631.72 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 123923654
• Molecular Formula: C₃₃H₄₃F₂N₃O₇
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.31
• IUPAC Name: ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(C=CC[C@H]3[C@H](CNC(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)c(F)c(F)cc2c1=O
• InChI: InChI=1S/C33H43F2N3O7/c1-8-43-29(40)23-18-38(20-12-13-20)27-21(26(35)24(34)16-22(27)28(23)39)10-9-11-25-19(17-36-30(41)44-32(2,3)4)14-15-37(25)31(42)45-33(5,6)7/h9-10,16,18-20,25H,8,11-15,17H2,1-7H3,(H,36,41)/t19-,25-/m0/s1
• InChIKey: HNKCCCVYEPUZRU-DFBJGRDBSA-N
• XLogP: 6.34
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	6.34
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-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of Ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate (CID 123923654) is ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for Ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(C=CC[C@H]3[C@H](CNC(=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-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate?

The InChIKey is HNKCCCVYEPUZRU-DFBJGRDBSA-N. The full InChI is InChI=1S/C33H43F2N3O7/c1-8-43-29(40)23-18-38(20-12-13-20)27-21(26(35)24(34)16-22(27)28(23)39)10-9-11-25-19(17-36-30(41)44-32(2,3)4)14-15-37(25)31(42)45-33(5,6)7/h9-10,16,18-20,25H,8,11-15,17H2,1-7H3,(H,36,41)/t19-,25-/m0/s1.

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

Ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 631.72 g/mol, XLogP of 6.34, 8 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-[3-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 123923654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123923654 — identifiers, structure, computed properties (public domain)

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