3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid

C15H21NO2 — CID 117002592

IUPAC3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCc1cccc(C)c1N1CCC(CCC(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-11-4-3-5-12(2)15(11)16-9-8-13(10-16)6-7-14(17)18/h3-5,13H,6-10H2,1-2H3,(H,17,18)
InChIKeyMTDRPWGVTOTUND-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.99
Rot. Bonds4

About 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid

3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 117002592) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
PubChem CID117002592
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCc1cccc(C)c1N1CCC(CCC(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-11-4-3-5-12(2)15(11)16-9-8-13(10-16)6-7-14(17)18/h3-5,13H,6-10H2,1-2H3,(H,17,18)
InChIKeyMTDRPWGVTOTUND-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002596
3-[1-(2,3-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002593
3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587
3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
CID 107106077
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981305
3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid
CID 107711629
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038
3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981210
3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid
CID 117002672

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid (CID 117002592) is 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid is Cc1cccc(C)c1N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is MTDRPWGVTOTUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-4-3-5-12(2)15(11)16-9-8-13(10-16)6-7-14(17)18/h3-5,13H,6-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 117002592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).