4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid

C12H13NO4 — CID 115040648

IUPAC4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCN1C(=O)C(c2ccc(O)cc2)CC1C(=O)O
InChIInChI=1S/C12H13NO4/c1-13-10(12(16)17)6-9(11(13)15)7-2-4-8(14)5-3-7/h2-5,9-10,14H,6H2,1H3,(H,16,17)
InChIKeyPOQFCBYIOLEFLN-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.79
Rot. Bonds2

About 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid

4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 115040648) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID115040648
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCN1C(=O)C(c2ccc(O)cc2)CC1C(=O)O
InChIInChI=1S/C12H13NO4/c1-13-10(12(16)17)6-9(11(13)15)7-2-4-8(14)5-3-7/h2-5,9-10,14H,6H2,1H3,(H,16,17)
InChIKeyPOQFCBYIOLEFLN-UHFFFAOYSA-N
XLogP0.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 115040648) is 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid is CN1C(=O)C(c2ccc(O)cc2)CC1C(=O)O.
What is the InChIKey of 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is POQFCBYIOLEFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13-10(12(16)17)6-9(11(13)15)7-2-4-8(14)5-3-7/h2-5,9-10,14H,6H2,1H3,(H,16,17).
What are the key properties of 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid?
4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115040648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).