1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone

C17H21F2NO2 — CID 72895739

IUPAC1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESC[C@@H]1CN(C(=O)Cc2c(F)cccc2F)C[C@@]1(O)C1CCC1
InChIInChI=1S/C17H21F2NO2/c1-11-9-20(10-17(11,22)12-4-2-5-12)16(21)8-13-14(18)6-3-7-15(13)19/h3,6-7,11-12,22H,2,4-5,8-10H2,1H3/t11-,17+/m1/s1
InChIKeyNQIJZZRICXPKPR-DIFFPNOSSA-N
MW309.36 g/mol
LogP2.52
Rot. Bonds3

About 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone (PubChem CID 72895739) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone
PubChem CID72895739
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESC[C@@H]1CN(C(=O)Cc2c(F)cccc2F)C[C@@]1(O)C1CCC1
InChIInChI=1S/C17H21F2NO2/c1-11-9-20(10-17(11,22)12-4-2-5-12)16(21)8-13-14(18)6-3-7-15(13)19/h3,6-7,11-12,22H,2,4-5,8-10H2,1H3/t11-,17+/m1/s1
InChIKeyNQIJZZRICXPKPR-DIFFPNOSSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone (CID 72895739) is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone is C[C@@H]1CN(C(=O)Cc2c(F)cccc2F)C[C@@]1(O)C1CCC1.
What is the InChIKey of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The InChIKey is NQIJZZRICXPKPR-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-11-9-20(10-17(11,22)12-4-2-5-12)16(21)8-13-14(18)6-3-7-15(13)19/h3,6-7,11-12,22H,2,4-5,8-10H2,1H3/t11-,17+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone has a molecular weight of 309.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 72895739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).