(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide

C12H13F2NO3 — CID 121345050

IUPAC(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
SMILESCNC(=O)C[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO3/c1-7(5-11(16)15-2)8-3-4-9-10(6-8)18-12(13,14)17-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyYXSSSUOUUWJHAA-ZETCQYMHSA-N
MW257.24 g/mol
LogP2.25
Rot. Bonds3

About (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide

(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide (PubChem CID 121345050) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide.

Molecular Properties

Compound Name(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
PubChem CID121345050
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
SMILESCNC(=O)C[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO3/c1-7(5-11(16)15-2)8-3-4-9-10(6-8)18-12(13,14)17-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyYXSSSUOUUWJHAA-ZETCQYMHSA-N
XLogP2.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
CID 134360540
methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate
CID 171215707
N-methyl-3-(4-methylphenyl)butanamide
CID 82075625
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830795
(2S)-2-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]amino]-N-methylbutanediamide
CID 58709586
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile
CID 138605788
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide?
The IUPAC name of (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide (CID 121345050) is (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide.
What is the SMILES notation for (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide?
The canonical SMILES for (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide is CNC(=O)C[C@H](C)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide?
The InChIKey is YXSSSUOUUWJHAA-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7(5-11(16)15-2)8-3-4-9-10(6-8)18-12(13,14)17-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide?
(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide has a molecular weight of 257.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide is sourced from PubChem (CID 121345050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).