1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

C16H21NO4 — CID 63030415

IUPAC1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(OCC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)12-3-5-14(6-4-12)21-10-15(18)17-8-7-13(9-17)16(19)20/h3-6,11,13H,7-10H2,1-2H3,(H,19,20)
InChIKeyQDFIYMODXKSLNN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.12
Rot. Bonds5

About 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63030415) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63030415
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(OCC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO4/c1-11(2)12-3-5-14(6-4-12)21-10-15(18)17-8-7-13(9-17)16(19)20/h3-6,11,13H,7-10H2,1-2H3,(H,19,20)
InChIKeyQDFIYMODXKSLNN-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-cyanophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031118
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119485990
ethyl 1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carboxylate
CID 1082805
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
1-(3,5-dimethylpiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 112778015
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119380300
1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63005639
1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carbonitrile
CID 49063748
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347
1-[2-(2,6-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119354980

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 63030415) is 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is CC(C)c1ccc(OCC(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QDFIYMODXKSLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)12-3-5-14(6-4-12)21-10-15(18)17-8-7-13(9-17)16(19)20/h3-6,11,13H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).