3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid

C16H23NO3 — CID 117444495

IUPAC3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(N2CCCC2)cc1CC(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-16(2,15(18)19)11-12-10-13(6-7-14(12)20-3)17-8-4-5-9-17/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyRZYHHOAGDGWEGK-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.95
Rot. Bonds5

About 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid

3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117444495) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117444495
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(N2CCCC2)cc1CC(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-16(2,15(18)19)11-12-10-13(6-7-14(12)20-3)17-8-4-5-9-17/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyRZYHHOAGDGWEGK-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-5-piperidin-1-ylphenyl)methanol
CID 70229498
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
2-(2-methoxy-5-pyrrolidin-1-ylphenyl)propanoic acid
CID 117376272
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881208
3-(2-methoxy-5-morpholin-4-ylphenyl)propanoic acid
CID 117417021
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
2-amino-3-(2-methoxy-4-piperidin-1-ylphenyl)propanoic acid
CID 170880007
4-[(2-methoxy-5-pyrrolidin-1-ylphenyl)methyl]piperidine
CID 117438941
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 168512080
2-(2,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78804056
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid (CID 117444495) is 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid is COc1ccc(N2CCCC2)cc1CC(C)(C)C(=O)O.
What is the InChIKey of 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is RZYHHOAGDGWEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,15(18)19)11-12-10-13(6-7-14(12)20-3)17-8-4-5-9-17/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid?
3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117444495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).