(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate

C16H21NO4 — CID 23905536

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)N2CCCC2)cc1C
InChIInChI=1S/C16H21NO4/c1-12-5-6-14(9-13(12)2)20-11-16(19)21-10-15(18)17-7-3-4-8-17/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyXCPHOOYZICQRGQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.85
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate (PubChem CID 23905536) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate
PubChem CID23905536
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)N2CCCC2)cc1C
InChIInChI=1S/C16H21NO4/c1-12-5-6-14(9-13(12)2)20-11-16(19)21-10-15(18)17-7-3-4-8-17/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyXCPHOOYZICQRGQ-UHFFFAOYSA-N
XLogP1.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492472
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492469
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 2355354
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 124628173
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 54794063
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate (CID 23905536) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCC(=O)N2CCCC2)cc1C.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is XCPHOOYZICQRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-5-6-14(9-13(12)2)20-11-16(19)21-10-15(18)17-7-3-4-8-17/h5-6,9H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 291.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 23905536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).