5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid

C25H25NO6 — CID 11855591

IUPAC5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COC[C@H]2CCC(=O)N2c2ccc(C(O)Cc3ccccc3)cc2)o1
InChIInChI=1S/C25H25NO6/c27-22(14-17-4-2-1-3-5-17)18-6-8-19(9-7-18)26-20(10-13-24(26)28)15-31-16-21-11-12-23(32-21)25(29)30/h1-9,11-12,20,22,27H,10,13-16H2,(H,29,30)/t20-,22?/m1/s1
InChIKeyUAXKGIZARLQFTR-PSDZMVHGSA-N
MW435.48 g/mol
LogP3.97
Rot. Bonds9

About 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid

5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (PubChem CID 11855591) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
PubChem CID11855591
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COC[C@H]2CCC(=O)N2c2ccc(C(O)Cc3ccccc3)cc2)o1
InChIInChI=1S/C25H25NO6/c27-22(14-17-4-2-1-3-5-17)18-6-8-19(9-7-18)26-20(10-13-24(26)28)15-31-16-21-11-12-23(32-21)25(29)30/h1-9,11-12,20,22,27H,10,13-16H2,(H,29,30)/t20-,22?/m1/s1
InChIKeyUAXKGIZARLQFTR-PSDZMVHGSA-N
XLogP3.97
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (CID 11855591) is 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid is O=C(O)c1ccc(COC[C@H]2CCC(=O)N2c2ccc(C(O)Cc3ccccc3)cc2)o1.
What is the InChIKey of 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The InChIKey is UAXKGIZARLQFTR-PSDZMVHGSA-N. The full InChI is InChI=1S/C25H25NO6/c27-22(14-17-4-2-1-3-5-17)18-6-8-19(9-7-18)26-20(10-13-24(26)28)15-31-16-21-11-12-23(32-21)25(29)30/h1-9,11-12,20,22,27H,10,13-16H2,(H,29,30)/t20-,22?/m1/s1.
What are the key properties of 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[4-(1-hydroxy-2-phenylethyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 11855591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).