(2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one

C15H20F2N2O2 — CID 125146382

IUPAC(2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
SMILESCC(C)[C@H](Oc1ccc(F)cc1F)C(=O)N1CC[C@H](N)C1
InChIInChI=1S/C15H20F2N2O2/c1-9(2)14(15(20)19-6-5-11(18)8-19)21-13-4-3-10(16)7-12(13)17/h3-4,7,9,11,14H,5-6,8,18H2,1-2H3/t11-,14-/m0/s1
InChIKeyITXMYRGMCPTXMT-FZMZJTMJSA-N
MW298.33 g/mol
LogP1.93
Rot. Bonds4

About (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one

(2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one (PubChem CID 125146382) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
PubChem CID125146382
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name(2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
SMILESCC(C)[C@H](Oc1ccc(F)cc1F)C(=O)N1CC[C@H](N)C1
InChIInChI=1S/C15H20F2N2O2/c1-9(2)14(15(20)19-6-5-11(18)8-19)21-13-4-3-10(16)7-12(13)17/h3-4,7,9,11,14H,5-6,8,18H2,1-2H3/t11-,14-/m0/s1
InChIKeyITXMYRGMCPTXMT-FZMZJTMJSA-N
XLogP1.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146381
(2R)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one
CID 125146990
(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 125146491
1-(3-aminopiperidin-1-yl)-2-(2-chloro-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119381945
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one
CID 125146963
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
(2R)-2-(2,4-difluorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 39891493
1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119482866
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119410326

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one (CID 125146382) is (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one is CC(C)[C@H](Oc1ccc(F)cc1F)C(=O)N1CC[C@H](N)C1.
What is the InChIKey of (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one?
The InChIKey is ITXMYRGMCPTXMT-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-9(2)14(15(20)19-6-5-11(18)8-19)21-13-4-3-10(16)7-12(13)17/h3-4,7,9,11,14H,5-6,8,18H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one?
(2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one has a molecular weight of 298.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,4-difluorophenoxy)-3-methylbutan-1-one is sourced from PubChem (CID 125146382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).