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

C14H19NO2 — CID 63067114

IUPAC3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
SMILESCC1CCN(CC(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C14H19NO2/c1-11-7-8-15(9-11)10-13(14(16)17)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)
InChIKeyQTZJQUMTEIBVIU-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.20
Rot. Bonds4

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

3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid (PubChem CID 63067114) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
PubChem CID63067114
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
SMILESCC1CCN(CC(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C14H19NO2/c1-11-7-8-15(9-11)10-13(14(16)17)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)
InChIKeyQTZJQUMTEIBVIU-UHFFFAOYSA-N
XLogP2.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-diphenylethyl)-3-methylpyrrolidine
CID 22949855
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
CID 103976377
3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
CID 64566086
3-(4-methylpiperidin-1-yl)-2-phenylpropanehydrazide
CID 64566034
3-[3-(aminomethyl)piperidin-1-yl]-2-phenylpropanoic acid
CID 64558858
3-(4-cyclopropylpiperazin-1-yl)-2-phenylpropanoic acid
CID 63073351
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
2-phenyl-3-(3-propoxypiperidin-1-yl)propanoic acid
CID 63075263
2-methyl-3-(3-methylpyrrolidin-1-yl)propanoic acid
CID 61225596
3-[4-(2-methoxyphenyl)piperidin-1-yl]-2-phenylpropanoic acid
CID 56993017
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylpropanoic acid
CID 64565025

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid (CID 63067114) is 3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid is CC1CCN(CC(C(=O)O)c2ccccc2)C1.
What is the InChIKey of 3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid?
The InChIKey is QTZJQUMTEIBVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-7-8-15(9-11)10-13(14(16)17)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17).
What are the key properties of 3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid?
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 63067114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).