difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine

C30H35BF5N3O3 — CID 91536700

About difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine

difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 91536700) has the molecular formula C30H35BF5N3O3 and a molecular weight of 591.43 g/mol. Its IUPAC name is difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine
• PubChem CID: 91536700
• Molecular Formula: C30H35BF5N3O3
• Molecular Weight: 591.43 g/mol
• Exact Mass: 591.27
• IUPAC Name: difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine
• SMILES: CN[C@@H]1CN([C@H](C)c2ccccc2)C[C@@H]1C(C)C.Cc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12
• InChI: InChI=1S/C16H26N2.C14H9BF5NO3/c1-12(2)15-10-18(11-16(15)17-4)13(3)14-8-6-5-7-9-14;1-5-11(18)9(17)2-6-12(5)21(10-3-8(10)16)4-7(13(6)22)14(23)24-15(19)20/h5-9,12-13,15-17H,10-11H2,1-4H3;2,4,8,10H,3H2,1H3/t13-,15-,16-;8-,10+/m10/s1
• InChIKey: SULPUXKMNMCACD-YBIHZORGSA-N
• XLogP: 5.88
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.43
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine?

The IUPAC name of difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine (CID 91536700) is difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine.

What is the SMILES notation for difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine?

The canonical SMILES for difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine is CN[C@@H]1CN([C@H](C)c2ccccc2)C[C@@H]1C(C)C.Cc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12.

What is the InChIKey of difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine?

The InChIKey is SULPUXKMNMCACD-YBIHZORGSA-N. The full InChI is InChI=1S/C16H26N2.C14H9BF5NO3/c1-12(2)15-10-18(11-16(15)17-4)13(3)14-8-6-5-7-9-14;1-5-11(18)9(17)2-6-12(5)21(10-3-8(10)16)4-7(13(6)22)14(23)24-15(19)20/h5-9,12-13,15-17H,10-11H2,1-4H3;2,4,8,10H,3H2,1H3/t13-,15-,16-;8-,10+/m10/s1.

What are the key properties of difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine?

difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 591.43 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate;(3S,4S)-N-methyl-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 91536700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).