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

C27H32F2N2O6 — CID 123438615

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

ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate (PubChem CID 123438615) has the molecular formula C27H32F2N2O6 and a molecular weight of 518.56 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 123438615
• Molecular Formula: C27H32F2N2O6
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.22
• IUPAC Name: ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(C=CC[C@@H]3C[C@H](O)CN3C(=O)OC(C)(C)C)c(F)c(F)cc2c1=O
• InChI: InChI=1S/C27H32F2N2O6/c1-5-36-25(34)20-14-30(15-9-10-15)23-18(22(29)21(28)12-19(23)24(20)33)8-6-7-16-11-17(32)13-31(16)26(35)37-27(2,3)4/h6,8,12,14-17,32H,5,7,9-11,13H2,1-4H3/t16-,17+/m1/s1
• InChIKey: HPRWBINLONBALJ-SJORKVTESA-N
• XLogP: 4.56
• TPSA: 98.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate (CID 123438615) is ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate.

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

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

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

The InChIKey is HPRWBINLONBALJ-SJORKVTESA-N. The full InChI is InChI=1S/C27H32F2N2O6/c1-5-36-25(34)20-14-30(15-9-10-15)23-18(22(29)21(28)12-19(23)24(20)33)8-6-7-16-11-17(32)13-31(16)26(35)37-27(2,3)4/h6,8,12,14-17,32H,5,7,9-11,13H2,1-4H3/t16-,17+/m1/s1.

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

ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 518.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-6,7-difluoro-8-[3-[(2R,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 123438615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).