2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone

C16H21F2NO2 — CID 70777958

IUPAC2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone
SMILESCC(C)[C@]1(O)CN(C(=O)Cc2ccc(F)cc2F)C[C@H]1C
InChIInChI=1S/C16H21F2NO2/c1-10(2)16(21)9-19(8-11(16)3)15(20)6-12-4-5-13(17)7-14(12)18/h4-5,7,10-11,21H,6,8-9H2,1-3H3/t11-,16-/m1/s1
InChIKeyYAUGTVSIXQDNKI-BDJLRTHQSA-N
MW297.34 g/mol
LogP2.37
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone

2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 70777958) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone
PubChem CID70777958
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone
SMILESCC(C)[C@]1(O)CN(C(=O)Cc2ccc(F)cc2F)C[C@H]1C
InChIInChI=1S/C16H21F2NO2/c1-10(2)16(21)9-19(8-11(16)3)15(20)6-12-4-5-13(17)7-14(12)18/h4-5,7,10-11,21H,6,8-9H2,1-3H3/t11-,16-/m1/s1
InChIKeyYAUGTVSIXQDNKI-BDJLRTHQSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone (CID 70777958) is 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone is CC(C)[C@]1(O)CN(C(=O)Cc2ccc(F)cc2F)C[C@H]1C.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is YAUGTVSIXQDNKI-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-10(2)16(21)9-19(8-11(16)3)15(20)6-12-4-5-13(17)7-14(12)18/h4-5,7,10-11,21H,6,8-9H2,1-3H3/t11-,16-/m1/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 297.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70777958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).