(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

C13H13F2N3O2 — CID 44561120

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1noc(C(=O)C[C@H](N)Cc2cc(F)ccc2F)n1
InChIInChI=1S/C13H13F2N3O2/c1-7-17-13(20-18-7)12(19)6-10(16)5-8-4-9(14)2-3-11(8)15/h2-4,10H,5-6,16H2,1H3/t10-/m1/s1
InChIKeyOHOWADHPVGTMDK-SNVBAGLBSA-N
MW281.26 g/mol
LogP1.80
Rot. Bonds5

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 44561120) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID44561120
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1noc(C(=O)C[C@H](N)Cc2cc(F)ccc2F)n1
InChIInChI=1S/C13H13F2N3O2/c1-7-17-13(20-18-7)12(19)6-10(16)5-8-4-9(14)2-3-11(8)15/h2-4,10H,5-6,16H2,1H3/t10-/m1/s1
InChIKeyOHOWADHPVGTMDK-SNVBAGLBSA-N
XLogP1.80
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one with MolForge

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Related Compounds

ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
2-amino-3-(2,5-difluorophenyl)propan-1-ol;hydrochloride
CID 170891936
1-(2,5-difluorophenyl)-3-(4-methylphenyl)propan-2-amine
CID 62329924
1-(2,5-difluorophenyl)-3-methylsulfonylpropan-2-amine
CID 82239345
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one
CID 23645938
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
1-(2,5-difluorophenyl)-5-methoxypentan-2-amine
CID 65092447
2-(2,5-difluorophenyl)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105105222
2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione
CID 58075995
1-[5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]propan-2-amine
CID 107701061
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 44561120) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is Cc1noc(C(=O)C[C@H](N)Cc2cc(F)ccc2F)n1.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is OHOWADHPVGTMDK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-7-17-13(20-18-7)12(19)6-10(16)5-8-4-9(14)2-3-11(8)15/h2-4,10H,5-6,16H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 281.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 44561120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).