1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone

C18H28N2O2 — CID 70779548

IUPAC1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)cc1C
InChIInChI=1S/C18H28N2O2/c1-13-5-6-15(7-14(13)2)8-18(22)20-10-16(9-19(3)4)17(11-20)12-21/h5-7,16-17,21H,8-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyPOKGDKJHYAJGJP-IAGOWNOFSA-N
MW304.43 g/mol
LogP1.47
Rot. Bonds5

About 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone

1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone (PubChem CID 70779548) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
PubChem CID70779548
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)cc1C
InChIInChI=1S/C18H28N2O2/c1-13-5-6-15(7-14(13)2)8-18(22)20-10-16(9-19(3)4)17(11-20)12-21/h5-7,16-17,21H,8-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyPOKGDKJHYAJGJP-IAGOWNOFSA-N
XLogP1.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone (CID 70779548) is 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)cc1C.
What is the InChIKey of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is POKGDKJHYAJGJP-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-5-6-15(7-14(13)2)8-18(22)20-10-16(9-19(3)4)17(11-20)12-21/h5-7,16-17,21H,8-12H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 304.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 70779548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).