3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid

C15H21NO2 — CID 63075093

IUPAC3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid
SMILESCCC1CCCN1C(CC(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-13-9-6-10-16(13)14(11-15(17)18)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,17,18)
InChIKeyAATUKGDEKMKSID-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.08
Rot. Bonds5

About 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid

3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid (PubChem CID 63075093) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid
PubChem CID63075093
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid
SMILESCCC1CCCN1C(CC(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-13-9-6-10-16(13)14(11-15(17)18)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,17,18)
InChIKeyAATUKGDEKMKSID-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-ethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 55147079
(2S)-2-[(2S)-2-ethylpiperidin-1-yl]-2-phenylethanol
CID 10609696
3-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylpropanoic acid
CID 82134042
2-(2-ethylpiperidin-1-yl)-2-phenylethanamine
CID 43266409
[1-(1-phenylpropyl)pyrrolidin-2-yl]methanamine
CID 115311606
ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate
CID 106677138
2-[1-(2-methoxy-1-phenylethyl)piperidin-2-yl]acetic acid
CID 103466206
(2S)-2-phenyl-2-[(2S)-2-propylpiperidin-1-yl]ethanol
CID 10490739
2-[1-[1-(4-chlorophenyl)propyl]pyrrolidin-2-yl]acetic acid
CID 65068211
3-(3-methylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63068810
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 61196822
1-[1-(1-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546242

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid (CID 63075093) is 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid is CCC1CCCN1C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid?
The InChIKey is AATUKGDEKMKSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-13-9-6-10-16(13)14(11-15(17)18)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,17,18).
What are the key properties of 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid?
3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 63075093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).