2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone

C16H23FN2O2 — CID 72845351

IUPAC2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CN(C)Cc2ccccc2F)C[C@]1(C)O
InChIInChI=1S/C16H23FN2O2/c1-12-8-19(11-16(12,2)21)15(20)10-18(3)9-13-6-4-5-7-14(13)17/h4-7,12,21H,8-11H2,1-3H3/t12-,16+/m1/s1
InChIKeyXHDHWEMVZLGVHS-WBMJQRKESA-N
MW294.37 g/mol
LogP1.49
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone

2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone (PubChem CID 72845351) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
PubChem CID72845351
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CN(C)Cc2ccccc2F)C[C@]1(C)O
InChIInChI=1S/C16H23FN2O2/c1-12-8-19(11-16(12,2)21)15(20)10-18(3)9-13-6-4-5-7-14(13)17/h4-7,12,21H,8-11H2,1-3H3/t12-,16+/m1/s1
InChIKeyXHDHWEMVZLGVHS-WBMJQRKESA-N
XLogP1.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone (CID 72845351) is 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone is C[C@@H]1CN(C(=O)CN(C)Cc2ccccc2F)C[C@]1(C)O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone?
The InChIKey is XHDHWEMVZLGVHS-WBMJQRKESA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-12-8-19(11-16(12,2)21)15(20)10-18(3)9-13-6-4-5-7-14(13)17/h4-7,12,21H,8-11H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone?
2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone has a molecular weight of 294.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-methylamino]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72845351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).