(2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C33H44FN3O5 — CID 146431834

About (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431834) has the molecular formula C33H44FN3O5 and a molecular weight of 581.73 g/mol. Its IUPAC name is (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146431834
• Molecular Formula: C33H44FN3O5
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.33
• IUPAC Name: (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](c1cc(F)ccc1[C@@H]1CCC2(CCOCC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C33H44FN3O5/c34-24-7-9-27(29-10-12-33(22-42-29)13-18-40-19-14-33)28(20-24)30(32(38)39)37-16-11-26(21-37)41-17-2-1-5-25-8-6-23-4-3-15-35-31(23)36-25/h6-9,20,26,29-30H,1-5,10-19,21-22H2,(H,35,36)(H,38,39)/t26-,29+,30-/m1/s1
• InChIKey: ANWFPCVOKUPDKA-JJZPZGAKSA-N
• XLogP: 5.47
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146431834) is (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](c1cc(F)ccc1[C@@H]1CCC2(CCOCC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is ANWFPCVOKUPDKA-JJZPZGAKSA-N. The full InChI is InChI=1S/C33H44FN3O5/c34-24-7-9-27(29-10-12-33(22-42-29)13-18-40-19-14-33)28(20-24)30(32(38)39)37-16-11-26(21-37)41-17-2-1-5-25-8-6-23-4-3-15-35-31(23)36-25/h6-9,20,26,29-30H,1-5,10-19,21-22H2,(H,35,36)(H,38,39)/t26-,29+,30-/m1/s1.

What are the key properties of (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

(2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 581.73 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[(3S)-2,9-dioxaspiro[5.5]undecan-3-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146431834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).