1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid

C16H17NO4 — CID 62109452

IUPAC1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOC(=O)C(c1ccccc1)n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C16H17NO4/c1-10-9-13(15(18)19)11(2)17(10)14(16(20)21-3)12-7-5-4-6-8-12/h4-9,14H,1-3H3,(H,18,19)
InChIKeyLMAUPTQDHPGJOW-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.57
Rot. Bonds4

About 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 62109452) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID62109452
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOC(=O)C(c1ccccc1)n1c(C)cc(C(=O)O)c1C
InChIInChI=1S/C16H17NO4/c1-10-9-13(15(18)19)11(2)17(10)14(16(20)21-3)12-7-5-4-6-8-12/h4-9,14H,1-3H3,(H,18,19)
InChIKeyLMAUPTQDHPGJOW-UHFFFAOYSA-N
XLogP2.57
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
CID 2101098
4-(2-methoxy-2-oxo-1-phenylethyl)piperazine-1-carboxylic acid
CID 22353154
methyl 2-(1,1-dioxothiazetidin-2-yl)-2-phenylacetate
CID 101164706
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-(4-methoxypiperidin-1-yl)methanone
CID 94097550
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
methyl 2-phenyl-2-(4-piperidin-4-ylpiperidin-1-yl)acetate
CID 146045375
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(1-phenylethylamino)ethanone
CID 110654010
methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)-2-phenylacetate
CID 68753294
1-(2-methoxy-2-oxo-1-phenylethyl)-6-oxopyridine-3-carboxylic acid
CID 62109020

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 62109452) is 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid is COC(=O)C(c1ccccc1)n1c(C)cc(C(=O)O)c1C.
What is the InChIKey of 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is LMAUPTQDHPGJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-9-13(15(18)19)11(2)17(10)14(16(20)21-3)12-7-5-4-6-8-12/h4-9,14H,1-3H3,(H,18,19).
What are the key properties of 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 62109452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).