3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid

C16H23NO2 — CID 64527351

IUPAC3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(CC(=O)O)N2CCCC2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-11-8-12(2)16(13(3)9-11)14(10-15(18)19)17-6-4-5-7-17/h8-9,14H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyACKARPIAXXWJTK-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.22
Rot. Bonds4

About 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid

3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 64527351) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID64527351
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(CC(=O)O)N2CCCC2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-11-8-12(2)16(13(3)9-11)14(10-15(18)19)17-6-4-5-7-17/h8-9,14H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyACKARPIAXXWJTK-UHFFFAOYSA-N
XLogP3.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 65420985
3-(2,6-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528925
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
3-(azepan-1-yl)-3-(2,6-difluorophenyl)propanoic acid
CID 64528307
(2R)-2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 97018847
2-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 83736200
3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 106534415
3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64527165
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid
CID 64527523
3-cyclohexyl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 82045661
3-(6-methyl-3-pyridinyl)-3-piperidin-1-ylpropanoic acid
CID 104823824

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid (CID 64527351) is 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(C(CC(=O)O)N2CCCC2)c(C)c1.
What is the InChIKey of 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is ACKARPIAXXWJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-8-12(2)16(13(3)9-11)14(10-15(18)19)17-6-4-5-7-17/h8-9,14H,4-7,10H2,1-3H3,(H,18,19).
What are the key properties of 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid?
3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 64527351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).