3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid

C11H10F2N2O6 — CID 66165080

IUPAC3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H10F2N2O6/c12-11(13)20-7-2-1-5(3-8(7)21-11)15-10(19)14-4-6(16)9(17)18/h1-3,6,16H,4H2,(H,17,18)(H2,14,15,19)
InChIKeyPTBKRUVFMWHESQ-UHFFFAOYSA-N
MW304.21 g/mol
LogP0.58
Rot. Bonds4

About 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 66165080) has the molecular formula C11H10F2N2O6 and a molecular weight of 304.21 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID66165080
Molecular FormulaC11H10F2N2O6
Molecular Weight304.21 g/mol
Exact Mass304.05
IUPAC Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H10F2N2O6/c12-11(13)20-7-2-1-5(3-8(7)21-11)15-10(19)14-4-6(16)9(17)18/h1-3,6,16H,4H2,(H,17,18)(H2,14,15,19)
InChIKeyPTBKRUVFMWHESQ-UHFFFAOYSA-N
XLogP0.58
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 166359369
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838136
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
3-[(4-acetylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166879
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid (CID 66165080) is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is PTBKRUVFMWHESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O6/c12-11(13)20-7-2-1-5(3-8(7)21-11)15-10(19)14-4-6(16)9(17)18/h1-3,6,16H,4H2,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid?
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 304.21 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66165080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).