methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate

C19H26FN3O2 — CID 118981808

About methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate

methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate (PubChem CID 118981808) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate
• PubChem CID: 118981808
• Molecular Formula: C19H26FN3O2
• Molecular Weight: 347.43 g/mol
• Exact Mass: 347.20
• IUPAC Name: methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate
• SMILES: COC(=O)C/C=C/N1CCC(F)(CCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C19H26FN3O2/c1-25-17(24)5-3-12-23-13-10-19(20,14-23)9-8-16-7-6-15-4-2-11-21-18(15)22-16/h3,6-7,12H,2,4-5,8-11,13-14H2,1H3,(H,21,22)/b12-3+
• InChIKey: XEGVHBUKHWGQRY-KGVSQERTSA-N
• XLogP: 2.86
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.43
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate?

The IUPAC name of methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate (CID 118981808) is methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate.

What is the SMILES notation for methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate?

The canonical SMILES for methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate is COC(=O)C/C=C/N1CCC(F)(CCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate?

The InChIKey is XEGVHBUKHWGQRY-KGVSQERTSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-25-17(24)5-3-12-23-13-10-19(20,14-23)9-8-16-7-6-15-4-2-11-21-18(15)22-16/h3,6-7,12H,2,4-5,8-11,13-14H2,1H3,(H,21,22)/b12-3+.

What are the key properties of methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate?

methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate has a molecular weight of 347.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-3-enoate is sourced from PubChem (CID 118981808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).