methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate

C10H7F2NO5 — CID 112616624

IUPACmethyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H7F2NO5/c1-16-9(15)8(14)13-5-2-3-6-7(4-5)18-10(11,12)17-6/h2-4H,1H3,(H,13,14)
InChIKeyNYHGYYWMJCNEKH-UHFFFAOYSA-N
MW259.16 g/mol
LogP1.12
Rot. Bonds1

About methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate

methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate (PubChem CID 112616624) has the molecular formula C10H7F2NO5 and a molecular weight of 259.16 g/mol. Its IUPAC name is methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
PubChem CID112616624
Molecular FormulaC10H7F2NO5
Molecular Weight259.16 g/mol
Exact Mass259.03
IUPAC Namemethyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H7F2NO5/c1-16-9(15)8(14)13-5-2-3-6-7(4-5)18-10(11,12)17-6/h2-4H,1H3,(H,13,14)
InChIKeyNYHGYYWMJCNEKH-UHFFFAOYSA-N
XLogP1.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3-carboxamide
CID 24532820
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzamide
CID 26954091
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
CID 47506592
(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)-3,3-dimethylbutanamide
CID 76892326
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119693687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate (CID 112616624) is methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate?
The InChIKey is NYHGYYWMJCNEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO5/c1-16-9(15)8(14)13-5-2-3-6-7(4-5)18-10(11,12)17-6/h2-4H,1H3,(H,13,14).
What are the key properties of methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate?
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate has a molecular weight of 259.16 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate is sourced from PubChem (CID 112616624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).