difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

C24H30BF3N4O5 — CID 10768331

About difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 10768331) has the molecular formula C24H30BF3N4O5 and a molecular weight of 522.33 g/mol. Its IUPAC name is difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 10768331
• Molecular Formula: C24H30BF3N4O5
• Molecular Weight: 522.33 g/mol
• Exact Mass: 522.23
• IUPAC Name: difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• SMILES: Cc1c(N2C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C2)c(F)c(N)c2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12
• InChI: InChI=1S/C24H30BF3N4O5/c1-11-8-31(10-15(11)30-23(35)36-24(3,4)5)20-12(2)19-16(18(29)17(20)26)21(33)14(22(34)37-25(27)28)9-32(19)13-6-7-13/h9,11,13,15H,6-8,10,29H2,1-5H3,(H,30,35)/t11-,15-/m1/s1
• InChIKey: AQALJKXXOVMJSG-IAQYHMDHSA-N
• XLogP: 3.80
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.33
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 10768331) is difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is Cc1c(N2C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C2)c(F)c(N)c2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12.

What is the InChIKey of difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is AQALJKXXOVMJSG-IAQYHMDHSA-N. The full InChI is InChI=1S/C24H30BF3N4O5/c1-11-8-31(10-15(11)30-23(35)36-24(3,4)5)20-12(2)19-16(18(29)17(20)26)21(33)14(22(34)37-25(27)28)9-32(19)13-6-7-13/h9,11,13,15H,6-8,10,29H2,1-5H3,(H,30,35)/t11-,15-/m1/s1.

What are the key properties of difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 522.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10768331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).