3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid

C14H20N2O2 — CID 64566086

IUPAC3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
SMILESNCC1CCN(CC(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C14H20N2O2/c15-8-11-6-7-16(9-11)10-13(14(17)18)12-4-2-1-3-5-12/h1-5,11,13H,6-10,15H2,(H,17,18)
InChIKeyCQAMTRAGPFEPNT-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.14
Rot. Bonds5

About 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid

3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid (PubChem CID 64566086) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
PubChem CID64566086
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
SMILESNCC1CCN(CC(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C14H20N2O2/c15-8-11-6-7-16(9-11)10-13(14(17)18)12-4-2-1-3-5-12/h1-5,11,13H,6-10,15H2,(H,17,18)
InChIKeyCQAMTRAGPFEPNT-UHFFFAOYSA-N
XLogP1.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(aminomethyl)piperidin-1-yl]-2-phenylpropanoic acid
CID 64558858
[1-(2,2-diphenylethyl)pyrrolidin-3-yl]methanamine
CID 50982031
methyl 3-[3-(aminomethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64559049
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
CID 63067114
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
CID 103976377
3-(4-cyclopropylpiperazin-1-yl)-2-phenylpropanoic acid
CID 63073351
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(1-phenylethyl)acetamide;hydrochloride
CID 119918090
2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethanol
CID 54592604
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
methyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64567065
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-2-one
CID 62063106

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid?
The IUPAC name of 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid (CID 64566086) is 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid is NCC1CCN(CC(C(=O)O)c2ccccc2)C1.
What is the InChIKey of 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid?
The InChIKey is CQAMTRAGPFEPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c15-8-11-6-7-16(9-11)10-13(14(17)18)12-4-2-1-3-5-12/h1-5,11,13H,6-10,15H2,(H,17,18).
What are the key properties of 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid?
3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 64566086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).