2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid

C15H15NO6 — CID 673040

IUPAC2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c1
InChIInChI=1S/C15H15NO6/c1-8(17)12-13(9-4-3-5-10(6-9)22-2)16(7-11(18)19)15(21)14(12)20/h3-6,13,20H,7H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyCDSRCLKNDCXPDM-CYBMUJFWSA-N
MW305.29 g/mol
LogP1.06
Rot. Bonds5

About 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid

2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid (PubChem CID 673040) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
PubChem CID673040
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c1
InChIInChI=1S/C15H15NO6/c1-8(17)12-13(9-4-3-5-10(6-9)22-2)16(7-11(18)19)15(21)14(12)20/h3-6,13,20H,7H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyCDSRCLKNDCXPDM-CYBMUJFWSA-N
XLogP1.06
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
CID 787706
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 1092492
(2S)-3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 839047
2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 786135
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 7306596
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 3149595
(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 1255776
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 568033
(2R)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 780348

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid (CID 673040) is 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid is COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c1.
What is the InChIKey of 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?
The InChIKey is CDSRCLKNDCXPDM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15NO6/c1-8(17)12-13(9-4-3-5-10(6-9)22-2)16(7-11(18)19)15(21)14(12)20/h3-6,13,20H,7H2,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?
2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid has a molecular weight of 305.29 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid is sourced from PubChem (CID 673040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).