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

C12H12F2N2O5 — CID 61185302

IUPAC3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H12F2N2O5/c1-6(4-10(17)18)15-11(19)16-7-2-3-8-9(5-7)21-12(13,14)20-8/h2-3,5-6H,4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyDONOAEYTZIOXFS-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.99
Rot. Bonds4

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

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid (PubChem CID 61185302) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
PubChem CID61185302
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H12F2N2O5/c1-6(4-10(17)18)15-11(19)16-7-2-3-8-9(5-7)21-12(13,14)20-8/h2-3,5-6H,4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyDONOAEYTZIOXFS-UHFFFAOYSA-N
XLogP1.99
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 66165080
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid
CID 65453593
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8906546
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8906545
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid (CID 61185302) is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid?
The InChIKey is DONOAEYTZIOXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c1-6(4-10(17)18)15-11(19)16-7-2-3-8-9(5-7)21-12(13,14)20-8/h2-3,5-6H,4H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid?
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid has a molecular weight of 302.23 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61185302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).