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

C17H26N2O2 — CID 62887647

IUPAC3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid
SMILESCN(C)CC1CCCN1CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-17(16(20)21,14-8-5-4-6-9-14)13-19-11-7-10-15(19)12-18(2)3/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,20,21)
InChIKeyDDHOLQLGGWEHTK-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.05
Rot. Bonds6

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

3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid (PubChem CID 62887647) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid
PubChem CID62887647
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid
SMILESCN(C)CC1CCCN1CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-17(16(20)21,14-8-5-4-6-9-14)13-19-11-7-10-15(19)12-18(2)3/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,20,21)
InChIKeyDDHOLQLGGWEHTK-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-phenyl-3-(2-propylpiperidin-1-yl)propanoic acid
CID 83046324
3-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2-phenylpropanoic acid
CID 62272318
2-methyl-3-(3-methylpiperidin-1-yl)-2-phenylpropanoic acid
CID 62271359
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-phenylpropanamide
CID 79309724
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 61408914
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-ol
CID 66454779
2-[1-(2-hydroxy-2-phenylpropyl)piperidin-2-yl]acetic acid
CID 62373379
N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
CID 82379734
methyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-phenylpropanoate
CID 64567719
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-2-ol
CID 113285351
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-2-ol
CID 114495592
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-2-ethylbutan-1-amine
CID 62889896

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid (CID 62887647) is 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid is CN(C)CC1CCCN1CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid?
The InChIKey is DDHOLQLGGWEHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(16(20)21,14-8-5-4-6-9-14)13-19-11-7-10-15(19)12-18(2)3/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid?
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 62887647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).