7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid

C19H19F4N3O3 — CID 14304596

About 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid

7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 14304596) has the molecular formula C19H19F4N3O3 and a molecular weight of 413.37 g/mol. Its IUPAC name is 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 14304596
• Molecular Formula: C19H19F4N3O3
• Molecular Weight: 413.37 g/mol
• Exact Mass: 413.14
• IUPAC Name: 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: C[C@]1(N)CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CF
• InChI: InChI=1S/C19H19F4N3O3/c1-19(24)7-25(5-8(19)4-20)16-13(22)12(21)11-15(14(16)23)26(9-2-3-9)6-10(17(11)27)18(28)29/h6,8-9H,2-5,7,24H2,1H3,(H,28,29)/t8-,19-/m0/s1
• InChIKey: SAYJCAFVBLEMAZ-RLBGWGEZSA-N
• XLogP: 2.58
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.37
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid (CID 14304596) is 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid is C[C@]1(N)CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1CF.

What is the InChIKey of 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is SAYJCAFVBLEMAZ-RLBGWGEZSA-N. The full InChI is InChI=1S/C19H19F4N3O3/c1-19(24)7-25(5-8(19)4-20)16-13(22)12(21)11-15(14(16)23)26(9-2-3-9)6-10(17(11)27)18(28)29/h6,8-9H,2-5,7,24H2,1H3,(H,28,29)/t8-,19-/m0/s1.

What are the key properties of 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid?

7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 413.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14304596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).