(2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid

C29H39FN4O3 — CID 140877958

About (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid

(2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid (PubChem CID 140877958) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid
• PubChem CID: 140877958
• Molecular Formula: C29H39FN4O3
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.30
• IUPAC Name: (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid
• SMILES: C[C@@H](C(=O)O)C(CN1CC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
• InChI: InChI=1S/C29H39FN4O3/c1-21(28(35)36)26(23-4-2-6-25(18-23)34-14-16-37-17-15-34)19-33-13-11-29(30,20-33)10-9-24-8-7-22-5-3-12-31-27(22)32-24/h2,4,6-8,18,21,26H,3,5,9-17,19-20H2,1H3,(H,31,32)(H,35,36)/t21-,26?,29-/m1/s1
• InChIKey: DFLRZSKIKQGUMS-CSVXWWCFSA-N
• XLogP: 4.13
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid?

The IUPAC name of (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid (CID 140877958) is (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid.

What is the SMILES notation for (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid?

The canonical SMILES for (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid is C[C@@H](C(=O)O)C(CN1CC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1.

What is the InChIKey of (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid?

The InChIKey is DFLRZSKIKQGUMS-CSVXWWCFSA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-21(28(35)36)26(23-4-2-6-25(18-23)34-14-16-37-17-15-34)19-33-13-11-29(30,20-33)10-9-24-8-7-22-5-3-12-31-27(22)32-24/h2,4,6-8,18,21,26H,3,5,9-17,19-20H2,1H3,(H,31,32)(H,35,36)/t21-,26?,29-/m1/s1.

What are the key properties of (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid?

(2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid has a molecular weight of 510.65 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid is sourced from PubChem (CID 140877958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).