(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

C17H24F2N2O2 — CID 125146491

IUPAC(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNC[C@H]1CCN(C(=O)[C@H](Oc2ccc(F)cc2F)C(C)C)C1
InChIInChI=1S/C17H24F2N2O2/c1-11(2)16(23-15-5-4-13(18)8-14(15)19)17(22)21-7-6-12(10-21)9-20-3/h4-5,8,11-12,16,20H,6-7,9-10H2,1-3H3/t12-,16-/m1/s1
InChIKeyKMOZFRHSKNLEJY-MLGOLLRUSA-N
MW326.39 g/mol
LogP2.44
Rot. Bonds6

About (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 125146491) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID125146491
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNC[C@H]1CCN(C(=O)[C@H](Oc2ccc(F)cc2F)C(C)C)C1
InChIInChI=1S/C17H24F2N2O2/c1-11(2)16(23-15-5-4-13(18)8-14(15)19)17(22)21-7-6-12(10-21)9-20-3/h4-5,8,11-12,16,20H,6-7,9-10H2,1-3H3/t12-,16-/m1/s1
InChIKeyKMOZFRHSKNLEJY-MLGOLLRUSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146990
(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146381
(2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146382
4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124612549
2-(3-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538803
2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539612
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542164
2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507
3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124612980
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(5-chloro-2-propan-2-yloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612547

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (CID 125146491) is (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is CNC[C@H]1CCN(C(=O)[C@H](Oc2ccc(F)cc2F)C(C)C)C1.
What is the InChIKey of (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is KMOZFRHSKNLEJY-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-11(2)16(23-15-5-4-13(18)8-14(15)19)17(22)21-7-6-12(10-21)9-20-3/h4-5,8,11-12,16,20H,6-7,9-10H2,1-3H3/t12-,16-/m1/s1.
What are the key properties of (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 326.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 125146491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).