Ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate

C₂₃H₂₇F₂N₃O₃ — CID 123316321

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

Ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 123316321) has the molecular formula C₂₃H₂₇F₂N₃O₃ and a molecular weight of 431.48 g/mol. Its IUPAC name is ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 123316321
• Molecular Formula: C₂₃H₂₇F₂N₃O₃
• Molecular Weight: 431.48 g/mol
• Exact Mass: 431.20
• IUPAC Name: ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(C=CC[C@H]3C[C@H](CN)CN3)c(F)c(F)cc2c1=O
• InChI: InChI=1S/C23H27F2N3O3/c1-2-31-23(30)18-12-28(15-6-7-15)21-16(20(25)19(24)9-17(21)22(18)29)5-3-4-14-8-13(10-26)11-27-14/h3,5,9,12-15,27H,2,4,6-8,10-11,26H2,1H3/t13-,14+/m1/s1
• InChIKey: NYMGPZCTUCASHZ-KGLIPLIRSA-N
• XLogP: 3.13
• TPSA: 86.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of Ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 123316321) is ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for Ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(C=CC[C@H]3C[C@H](CN)CN3)c(F)c(F)cc2c1=O.

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

The InChIKey is NYMGPZCTUCASHZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-2-31-23(30)18-12-28(15-6-7-15)21-16(20(25)19(24)9-17(21)22(18)29)5-3-4-14-8-13(10-26)11-27-14/h3,5,9,12-15,27H,2,4,6-8,10-11,26H2,1H3/t13-,14+/m1/s1.

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

Ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 431.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 8-[3-[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]prop-1-enyl]-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 123316321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123316321 — identifiers, structure, computed properties (public domain)

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