2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid

C26H33FN2O4 — CID 130252283

IUPAC2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H33FN2O4/c1-3-32-23-8-9-24(27)25(16-23)28-12-10-22(11-13-28)33-21-6-4-19(5-7-21)29-17-18(2)14-20(29)15-26(30)31/h4-9,16,18,20,22H,3,10-15,17H2,1-2H3,(H,30,31)/t18-,20-/m1/s1
InChIKeyCVHOIYRCWQWZEJ-UYAOXDASSA-N
MW456.56 g/mol
LogP4.96
Rot. Bonds8

About 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid

2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid (PubChem CID 130252283) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
PubChem CID130252283
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Name2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H33FN2O4/c1-3-32-23-8-9-24(27)25(16-23)28-12-10-22(11-13-28)33-21-6-4-19(5-7-21)29-17-18(2)14-20(29)15-26(30)31/h4-9,16,18,20,22H,3,10-15,17H2,1-2H3,(H,30,31)/t18-,20-/m1/s1
InChIKeyCVHOIYRCWQWZEJ-UYAOXDASSA-N
XLogP4.96
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid (CID 130252283) is 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid is CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@@H]4CC(=O)O)cc3)CC2)c1.
What is the InChIKey of 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is CVHOIYRCWQWZEJ-UYAOXDASSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-3-32-23-8-9-24(27)25(16-23)28-12-10-22(11-13-28)33-21-6-4-19(5-7-21)29-17-18(2)14-20(29)15-26(30)31/h4-9,16,18,20,22H,3,10-15,17H2,1-2H3,(H,30,31)/t18-,20-/m1/s1.
What are the key properties of 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?
2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 456.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130252283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).