diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride

C24H28Cl2FN3O6 — CID 22853193

About diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride

diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride (PubChem CID 22853193) has the molecular formula C24H28Cl2FN3O6 and a molecular weight of 544.41 g/mol. Its IUPAC name is diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride.

Molecular Properties

• Compound Name: diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
• PubChem CID: 22853193
• Molecular Formula: C24H28Cl2FN3O6
• Molecular Weight: 544.41 g/mol
• Exact Mass: 543.13
• IUPAC Name: diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
• SMILES: CCOC(=O)C(C(=O)OCC)C(=O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](N)C3)c(F)cc2c1=O.Cl
• InChI: InChI=1S/C24H27ClFN3O6.ClH/c1-3-34-23(32)17(24(33)35-4-2)22(31)15-11-29(13-5-6-13)19-14(21(15)30)9-16(26)20(18(19)25)28-8-7-12(27)10-28;/h9,11-13,17H,3-8,10,27H2,1-2H3;1H/t12-;/m0./s1
• InChIKey: ZLWRTJYFMCUDJK-YDALLXLXSA-N
• XLogP: 3.01
• TPSA: 120.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.41
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride?

The IUPAC name of diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride (CID 22853193) is diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride.

What is the SMILES notation for diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride?

The canonical SMILES for diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride is CCOC(=O)C(C(=O)OCC)C(=O)c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](N)C3)c(F)cc2c1=O.Cl.

What is the InChIKey of diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride?

The InChIKey is ZLWRTJYFMCUDJK-YDALLXLXSA-N. The full InChI is InChI=1S/C24H27ClFN3O6.ClH/c1-3-34-23(32)17(24(33)35-4-2)22(31)15-11-29(13-5-6-13)19-14(21(15)30)9-16(26)20(18(19)25)28-8-7-12(27)10-28;/h9,11-13,17H,3-8,10,27H2,1-2H3;1H/t12-;/m0./s1.

What are the key properties of diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride?

diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride has a molecular weight of 544.41 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride is sourced from PubChem (CID 22853193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).