1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid

C16H21NO4 — CID 79371658

IUPAC1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCC(C(=O)O)C2C)cc1C
InChIInChI=1S/C16H21NO4/c1-10-4-5-13(8-11(10)2)21-9-15(18)17-7-6-14(12(17)3)16(19)20/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyMGROLQBSPYFNSQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.00
Rot. Bonds4

About 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid

1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371658) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371658
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCC(C(=O)O)C2C)cc1C
InChIInChI=1S/C16H21NO4/c1-10-4-5-13(8-11(10)2)21-9-15(18)17-7-6-14(12(17)3)16(19)20/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyMGROLQBSPYFNSQ-UHFFFAOYSA-N
XLogP2.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092192
2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 79364360
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119479
(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605
(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114832
(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
CID 122114872
2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120572237
1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372035

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79371658) is 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid is Cc1ccc(OCC(=O)N2CCC(C(=O)O)C2C)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MGROLQBSPYFNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-4-5-13(8-11(10)2)21-9-15(18)17-7-6-14(12(17)3)16(19)20/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).