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

C16H17NO6 — CID 787706

IUPACmethyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(OC)c1
InChIInChI=1S/C16H17NO6/c1-9(18)13-14(10-5-4-6-11(7-10)22-2)17(8-12(19)23-3)16(21)15(13)20/h4-7,14,20H,8H2,1-3H3/t14-/m1/s1
InChIKeyASAZPNIRHBDBNM-CQSZACIVSA-N
MW319.31 g/mol
LogP1.15
Rot. Bonds5

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

methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate (PubChem CID 787706) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
PubChem CID787706
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namemethyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(OC)c1
InChIInChI=1S/C16H17NO6/c1-9(18)13-14(10-5-4-6-11(7-10)22-2)17(8-12(19)23-3)16(21)15(13)20/h4-7,14,20H,8H2,1-3H3/t14-/m1/s1
InChIKeyASAZPNIRHBDBNM-CQSZACIVSA-N
XLogP1.15
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate with MolForge

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Related Compounds

2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 673040
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 1092492
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 3149595
(2S)-3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 839047
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 7306596
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
(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
methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3144825

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
The IUPAC name of methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate (CID 787706) is methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate is COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(OC)c1.
What is the InChIKey of methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
The InChIKey is ASAZPNIRHBDBNM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17NO6/c1-9(18)13-14(10-5-4-6-11(7-10)22-2)17(8-12(19)23-3)16(21)15(13)20/h4-7,14,20H,8H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate has a molecular weight of 319.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate is sourced from PubChem (CID 787706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).