3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one

C17H25NO2 — CID 70733561

IUPAC3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2C[C@@H](C)[C@@](C)(O)C2)cc1C
InChIInChI=1S/C17H25NO2/c1-12-5-6-15(9-13(12)2)7-8-16(19)18-10-14(3)17(4,20)11-18/h5-6,9,14,20H,7-8,10-11H2,1-4H3/t14-,17+/m1/s1
InChIKeyGWCHZJSVCWYUDO-PBHICJAKSA-N
MW275.39 g/mol
LogP2.47
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one

3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one (PubChem CID 70733561) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
PubChem CID70733561
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2C[C@@H](C)[C@@](C)(O)C2)cc1C
InChIInChI=1S/C17H25NO2/c1-12-5-6-15(9-13(12)2)7-8-16(19)18-10-14(3)17(4,20)11-18/h5-6,9,14,20H,7-8,10-11H2,1-4H3/t14-,17+/m1/s1
InChIKeyGWCHZJSVCWYUDO-PBHICJAKSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one (CID 70733561) is 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2C[C@@H](C)[C@@](C)(O)C2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
The InChIKey is GWCHZJSVCWYUDO-PBHICJAKSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-5-6-15(9-13(12)2)7-8-16(19)18-10-14(3)17(4,20)11-18/h5-6,9,14,20H,7-8,10-11H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one has a molecular weight of 275.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 70733561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).