benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate

C22H24FN3O2 — CID 140866582

About benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate

benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 140866582) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate
• PubChem CID: 140866582
• Molecular Formula: C22H24FN3O2
• Molecular Weight: 381.45 g/mol
• Exact Mass: 381.19
• IUPAC Name: benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CC[C@](F)(C=Cc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C22H24FN3O2/c23-22(11-10-19-9-8-18-7-4-13-24-20(18)25-19)12-14-26(16-22)21(27)28-15-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2,(H,24,25)/t22-/m1/s1
• InChIKey: YGDPENGSJXXWLU-JOCHJYFZSA-N
• XLogP: 4.20
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate (CID 140866582) is benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@](F)(C=Cc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate?

The InChIKey is YGDPENGSJXXWLU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24FN3O2/c23-22(11-10-19-9-8-18-7-4-13-24-20(18)25-19)12-14-26(16-22)21(27)28-15-17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2,(H,24,25)/t22-/m1/s1.

What are the key properties of benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate?

benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140866582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).