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

C29H40FN3O4 — CID 146417399

IUPAC2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)OCc1ccc(F)cc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H40FN3O4/c1-29(2,3)37-19-21-9-11-22(30)17-25(21)26(28(34)35)33-15-13-24(18-33)36-16-5-4-8-23-12-10-20-7-6-14-31-27(20)32-23/h9-12,17,24,26H,4-8,13-16,18-19H2,1-3H3,(H,31,32)(H,34,35)/t24-,26?/m1/s1
InChIKeyIMGSHBUFENDLGY-RMVMEJTISA-N
MW513.65 g/mol
LogP5.13
Rot. Bonds11

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

2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417399) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417399
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Name2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)OCc1ccc(F)cc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H40FN3O4/c1-29(2,3)37-19-21-9-11-22(30)17-25(21)26(28(34)35)33-15-13-24(18-33)36-16-5-4-8-23-12-10-20-7-6-14-31-27(20)32-23/h9-12,17,24,26H,4-8,13-16,18-19H2,1-3H3,(H,31,32)(H,34,35)/t24-,26?/m1/s1
InChIKeyIMGSHBUFENDLGY-RMVMEJTISA-N
XLogP5.13
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-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-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417399) is 2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-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-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-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-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)(C)OCc1ccc(F)cc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is IMGSHBUFENDLGY-RMVMEJTISA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-29(2,3)37-19-21-9-11-22(30)17-25(21)26(28(34)35)33-15-13-24(18-33)36-16-5-4-8-23-12-10-20-7-6-14-31-27(20)32-23/h9-12,17,24,26H,4-8,13-16,18-19H2,1-3H3,(H,31,32)(H,34,35)/t24-,26?/m1/s1.
What are the key properties of 2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-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 513.65 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-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 146417399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).