3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid

C16H23NO2 — CID 117002596

IUPAC3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCCc1cccc(C)c1N1CCC(CCC(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-3-14-6-4-5-12(2)16(14)17-10-9-13(11-17)7-8-15(18)19/h4-6,13H,3,7-11H2,1-2H3,(H,18,19)
InChIKeyHHAGVCVOZZKODA-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.25
Rot. Bonds5

About 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid

3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 117002596) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid
PubChem CID117002596
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid
SMILESCCc1cccc(C)c1N1CCC(CCC(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-3-14-6-4-5-12(2)16(14)17-10-9-13(11-17)7-8-15(18)19/h4-6,13H,3,7-11H2,1-2H3,(H,18,19)
InChIKeyHHAGVCVOZZKODA-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002592
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
methyl 1-(2-ethyl-6-methylphenyl)pyrrolidine-3-carboxylate
CID 117028348
1-(2-ethyl-6-methylphenyl)azetidin-3-amine
CID 117002804
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502
1-(2-ethyl-6-methylphenyl)-4-(1-methylpiperidin-4-yl)piperidine
CID 59110945
N-[[1-(2,6-diethylphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512063
4-amino-1-(2-ethyl-6-methylphenyl)piperidine-4-carboxylic acid
CID 117011778
3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83982038

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid (CID 117002596) is 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid is CCc1cccc(C)c1N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is HHAGVCVOZZKODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-14-6-4-5-12(2)16(14)17-10-9-13(11-17)7-8-15(18)19/h4-6,13H,3,7-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethyl-6-methylphenyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 117002596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).