2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C30H40FN3O4 — CID 146417337

IUPAC2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CCC(c2ccc(F)cc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)O1
InChIInChI=1S/C30H40FN3O4/c1-30(2)14-12-26(38-30)24-11-9-21(31)18-25(24)27(29(35)36)34-16-13-23(19-34)37-17-4-3-7-22-10-8-20-6-5-15-32-28(20)33-22/h8-11,18,23,26-27H,3-7,12-17,19H2,1-2H3,(H,32,33)(H,35,36)/t23-,26?,27?/m1/s1
InChIKeyLXFSDIQXGSUKEH-OMXGPXTPSA-N
MW525.67 g/mol
LogP5.45
Rot. Bonds10

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

2-[2-(5,5-dimethyloxolan-2-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 146417337) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[2-(5,5-dimethyloxolan-2-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 Name2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417337
Molecular FormulaC30H40FN3O4
Molecular Weight525.67 g/mol
Exact Mass525.30
IUPAC Name2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CCC(c2ccc(F)cc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)O1
InChIInChI=1S/C30H40FN3O4/c1-30(2)14-12-26(38-30)24-11-9-21(31)18-25(24)27(29(35)36)34-16-13-23(19-34)37-17-4-3-7-22-10-8-20-6-5-15-32-28(20)33-22/h8-11,18,23,26-27H,3-7,12-17,19H2,1-2H3,(H,32,33)(H,35,36)/t23-,26?,27?/m1/s1
InChIKeyLXFSDIQXGSUKEH-OMXGPXTPSA-N
XLogP5.45
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,5-dimethyloxolan-2-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 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417337) is 2-[2-(5,5-dimethyloxolan-2-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 2-[2-(5,5-dimethyloxolan-2-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 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(C)CCC(c2ccc(F)cc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)O1.
What is the InChIKey of 2-[2-(5,5-dimethyloxolan-2-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 LXFSDIQXGSUKEH-OMXGPXTPSA-N. The full InChI is InChI=1S/C30H40FN3O4/c1-30(2)14-12-26(38-30)24-11-9-21(31)18-25(24)27(29(35)36)34-16-13-23(19-34)37-17-4-3-7-22-10-8-20-6-5-15-32-28(20)33-22/h8-11,18,23,26-27H,3-7,12-17,19H2,1-2H3,(H,32,33)(H,35,36)/t23-,26?,27?/m1/s1.
What are the key properties of 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[2-(5,5-dimethyloxolan-2-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 525.67 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,5-dimethyloxolan-2-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 146417337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).