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

C21H25NO6 — CID 11855590

IUPAC5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
SMILESCC(C)C(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C21H25NO6/c1-13(2)20(24)14-3-5-15(6-4-14)22-16(7-10-19(22)23)11-27-12-17-8-9-18(28-17)21(25)26/h3-6,8-9,13,16,20,24H,7,10-12H2,1-2H3,(H,25,26)/t16-,20?/m1/s1
InChIKeyRIHOLXRQBXNRMS-QRIPLOBPSA-N
MW387.43 g/mol
LogP3.38
Rot. Bonds8

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

5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (PubChem CID 11855590) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
PubChem CID11855590
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
SMILESCC(C)C(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C21H25NO6/c1-13(2)20(24)14-3-5-15(6-4-14)22-16(7-10-19(22)23)11-27-12-17-8-9-18(28-17)21(25)26/h3-6,8-9,13,16,20,24H,7,10-12H2,1-2H3,(H,25,26)/t16-,20?/m1/s1
InChIKeyRIHOLXRQBXNRMS-QRIPLOBPSA-N
XLogP3.38
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.38
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-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (CID 11855590) is 5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid is CC(C)C(O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The InChIKey is RIHOLXRQBXNRMS-QRIPLOBPSA-N. The full InChI is InChI=1S/C21H25NO6/c1-13(2)20(24)14-3-5-15(6-4-14)22-16(7-10-19(22)23)11-27-12-17-8-9-18(28-17)21(25)26/h3-6,8-9,13,16,20,24H,7,10-12H2,1-2H3,(H,25,26)/t16-,20?/m1/s1.
What are the key properties of 5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
5-[[(2R)-1-[4-(1-hydroxy-2-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 3.38, 8 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-methylpropyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 11855590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).