2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

C15H19NO4 — CID 79364360

IUPAC2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1OCC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C15H19NO4/c1-10-5-3-4-6-13(10)20-9-14(17)16-8-7-12(11(16)2)15(18)19/h3-6,11-12H,7-9H2,1-2H3,(H,18,19)
InChIKeyIARHUWWCPCJPOX-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.70
Rot. Bonds4

About 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 79364360) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID79364360
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1OCC(=O)N1CCC(C(=O)O)C1C
InChIInChI=1S/C15H19NO4/c1-10-5-3-4-6-13(10)20-9-14(17)16-8-7-12(11(16)2)15(18)19/h3-6,11-12H,7-9H2,1-2H3,(H,18,19)
InChIKeyIARHUWWCPCJPOX-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371658
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372045
2-(2-methylphenoxy)-1-(2-methyl-5-phenyl-1,3-oxazolidin-3-yl)ethanone
CID 110740563
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116506
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371894
1-[2-(2-chlorophenoxy)acetyl]-2-methylpiperidine-4-carboxylic acid
CID 106742122
3-methyl-4-[2-(2-methylphenoxy)acetyl]piperazine-2,6-dione
CID 66061538
1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(2-methylphenoxy)ethanone
CID 97477868

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 79364360) is 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1OCC(=O)N1CCC(C(=O)O)C1C.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IARHUWWCPCJPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-5-3-4-6-13(10)20-9-14(17)16-8-7-12(11(16)2)15(18)19/h3-6,11-12H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).