4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid

C16H21NO4 — CID 103531272

IUPAC4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCOC1CCN(C(=O)CC(C)(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-16(15(19)20,12-6-4-3-5-7-12)10-14(18)17-9-8-13(11-17)21-2/h3-7,13H,8-11H2,1-2H3,(H,19,20)
InChIKeyWEAIHFPBOGUVFR-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.67
Rot. Bonds5

About 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 103531272) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID103531272
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCOC1CCN(C(=O)CC(C)(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-16(15(19)20,12-6-4-3-5-7-12)10-14(18)17-9-8-13(11-17)21-2/h3-7,13H,8-11H2,1-2H3,(H,19,20)
InChIKeyWEAIHFPBOGUVFR-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanoic acid
CID 103539211
4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 103531279
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
2-hydroxy-1-(4-methoxypiperidin-1-yl)-2,2-diphenylethanone
CID 110882787
2-amino-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564445
4-(4-methoxypiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297955
2-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-2-methyl-4-phenylbutanoic acid
CID 167825746
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 61408914
2-amino-1-(3-methoxypiperidin-1-yl)-2-phenylpropan-1-one
CID 102957634
2-[11-(3-methoxypyrrolidin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 108754184

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 103531272) is 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid is COC1CCN(C(=O)CC(C)(C(=O)O)c2ccccc2)C1.
What is the InChIKey of 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is WEAIHFPBOGUVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(15(19)20,12-6-4-3-5-7-12)10-14(18)17-9-8-13(11-17)21-2/h3-7,13H,8-11H2,1-2H3,(H,19,20).
What are the key properties of 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 103531272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).