(2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C29H38FN3O4 — CID 146417573

About (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417573) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417573
• Molecular Formula: C29H38FN3O4
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.28
• IUPAC Name: (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1cccc(F)c1C1CCCCO1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H38FN3O4/c30-24-10-5-9-23(26(24)25-11-2-4-18-37-25)27(29(34)35)33-16-14-22(19-33)36-17-3-1-8-21-13-12-20-7-6-15-31-28(20)32-21/h5,9-10,12-13,22,25,27H,1-4,6-8,11,14-19H2,(H,31,32)(H,34,35)/t22?,25?,27-/m0/s1
• InChIKey: SXGUTRGBPKNFPT-BCFFDTETSA-N
• XLogP: 5.06
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417573) is (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cccc(F)c1C1CCCCO1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is SXGUTRGBPKNFPT-BCFFDTETSA-N. The full InChI is InChI=1S/C29H38FN3O4/c30-24-10-5-9-23(26(24)25-11-2-4-18-37-25)27(29(34)35)33-16-14-22(19-33)36-17-3-1-8-21-13-12-20-7-6-15-31-28(20)32-21/h5,9-10,12-13,22,25,27H,1-4,6-8,11,14-19H2,(H,31,32)(H,34,35)/t22?,25?,27-/m0/s1.

What are the key properties of (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

(2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 511.64 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-fluoro-2-(oxan-2-yl)phenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).