methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate

C10H9F2NO4 — CID 171215707

IUPACmethyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate
SMILESCOC(=O)[C@@H](N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H9F2NO4/c1-15-9(14)8(13)5-2-3-6-7(4-5)17-10(11,12)16-6/h2-4,8H,13H2,1H3/t8-/m0/s1
InChIKeyXZCBDIVCLUXVAY-QMMMGPOBSA-N
MW245.18 g/mol
LogP1.18
Rot. Bonds2

About methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate

methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate (PubChem CID 171215707) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate
PubChem CID171215707
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Namemethyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate
SMILESCOC(=O)[C@@H](N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H9F2NO4/c1-15-9(14)8(13)5-2-3-6-7(4-5)17-10(11,12)16-6/h2-4,8H,13H2,1H3/t8-/m0/s1
InChIKeyXZCBDIVCLUXVAY-QMMMGPOBSA-N
XLogP1.18
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
CID 135267760
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
CID 121345050
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
methyl (2R)-2-amino-2-(3,4-dibromophenyl)acetate
CID 130927845
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile
CID 138605788
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate (CID 171215707) is methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate is COC(=O)[C@@H](N)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate?
The InChIKey is XZCBDIVCLUXVAY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F2NO4/c1-15-9(14)8(13)5-2-3-6-7(4-5)17-10(11,12)16-6/h2-4,8H,13H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate?
methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate has a molecular weight of 245.18 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate is sourced from PubChem (CID 171215707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).