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

C12H15ClF2N2O3 — CID 119273486

IUPAC(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1ccc2c(c1)OC(F)(F)O2.Cl
InChIInChI=1S/C12H14F2N2O3.ClH/c1-6(2)10(15)11(17)16-7-3-4-8-9(5-7)19-12(13,14)18-8;/h3-6,10H,15H2,1-2H3,(H,16,17);1H/t10-;/m0./s1
InChIKeyJJJPXMSYJMWSPD-PPHPATTJSA-N
MW308.71 g/mol
LogP2.35
Rot. Bonds3

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

(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride (PubChem CID 119273486) has the molecular formula C12H15ClF2N2O3 and a molecular weight of 308.71 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
PubChem CID119273486
Molecular FormulaC12H15ClF2N2O3
Molecular Weight308.71 g/mol
Exact Mass308.07
IUPAC Name(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)Nc1ccc2c(c1)OC(F)(F)O2.Cl
InChIInChI=1S/C12H14F2N2O3.ClH/c1-6(2)10(15)11(17)16-7-3-4-8-9(5-7)19-12(13,14)18-8;/h3-6,10H,15H2,1-2H3,(H,16,17);1H/t10-;/m0./s1
InChIKeyJJJPXMSYJMWSPD-PPHPATTJSA-N
XLogP2.35
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 76892326
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784707
2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 43700348
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide
CID 94208875
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119693687
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride (CID 119273486) is (2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)Nc1ccc2c(c1)OC(F)(F)O2.Cl.
What is the InChIKey of (2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride?
The InChIKey is JJJPXMSYJMWSPD-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14F2N2O3.ClH/c1-6(2)10(15)11(17)16-7-3-4-8-9(5-7)19-12(13,14)18-8;/h3-6,10H,15H2,1-2H3,(H,16,17);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride has a molecular weight of 308.71 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119273486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).