3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid

C16H23NO2 — CID 112516879

IUPAC3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid
SMILESCCc1ccc(C(CC(=O)O)CN2CCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-2-13-5-7-14(8-6-13)15(11-16(18)19)12-17-9-3-4-10-17/h5-8,15H,2-4,9-12H2,1H3,(H,18,19)
InChIKeyYIINUPCKZUEKPM-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.90
Rot. Bonds6

About 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid

3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 112516879) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid
PubChem CID112516879
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid
SMILESCCc1ccc(C(CC(=O)O)CN2CCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-2-13-5-7-14(8-6-13)15(11-16(18)19)12-17-9-3-4-10-17/h5-8,15H,2-4,9-12H2,1H3,(H,18,19)
InChIKeyYIINUPCKZUEKPM-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 82090555
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanol
CID 56686959
1-(4-ethylphenyl)-2-piperidin-1-ylethanamine
CID 16643517
(2R)-1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 76963739
(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 67426641
3-(5-bromothiophen-2-yl)-4-piperidin-1-ylbutanoic acid
CID 84609467
N-[2-(azepan-1-yl)-1-(4-ethylphenyl)ethyl]propan-1-amine
CID 63466733
1-[3-(4-ethylphenyl)-2-methylpropyl]piperidine
CID 139561533
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219356
3-(azepan-1-ylmethyl)pentanoic acid
CID 81071515
N-[1-(4-ethylphenyl)ethyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108510968
2-(4,4-dimethylazepan-1-yl)-1-(4-ethylphenyl)ethanol
CID 65282317

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid (CID 112516879) is 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid is CCc1ccc(C(CC(=O)O)CN2CCCC2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is YIINUPCKZUEKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-13-5-7-14(8-6-13)15(11-16(18)19)12-17-9-3-4-10-17/h5-8,15H,2-4,9-12H2,1H3,(H,18,19).
What are the key properties of 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid?
3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 112516879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).