3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid

C15H21NO2 — CID 82086532

IUPAC3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCCc1ccc(CC(C(=O)O)N2CCCC2)cc1
InChIInChI=1S/C15H21NO2/c1-2-12-5-7-13(8-6-12)11-14(15(17)18)16-9-3-4-10-16/h5-8,14H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyRRJAPDNOYVGIEX-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.34
Rot. Bonds5

About 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid

3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 82086532) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID82086532
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCCc1ccc(CC(C(=O)O)N2CCCC2)cc1
InChIInChI=1S/C15H21NO2/c1-2-12-5-7-13(8-6-12)11-14(15(17)18)16-9-3-4-10-16/h5-8,14H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyRRJAPDNOYVGIEX-UHFFFAOYSA-N
XLogP2.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(4-butylphenyl)-2-piperidin-1-ylpropanoic acid
CID 100553874
(2R)-3-(4-iodophenyl)-2-piperidin-1-ylpropanoic acid
CID 100552666
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210
3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82134465
3-(3-methoxyphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82087126
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
2-(azocan-1-yl)butanoic acid
CID 43808973
2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 83736200
(2R)-2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 97018847
2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid (CID 82086532) is 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid is CCc1ccc(CC(C(=O)O)N2CCCC2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is RRJAPDNOYVGIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-12-5-7-13(8-6-12)11-14(15(17)18)16-9-3-4-10-16/h5-8,14H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid?
3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 82086532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).