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

C11H10F2N2O5 — CID 78971830

IUPAC(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)Nc1ccc2c(c1)OC(F)(F)O2)C(=O)O
InChIInChI=1S/C11H10F2N2O5/c1-5(9(16)17)14-10(18)15-6-2-3-7-8(4-6)20-11(12,13)19-7/h2-5H,1H3,(H,16,17)(H2,14,15,18)/t5-/m1/s1
InChIKeyVNRFVYYJNJLHNF-RXMQYKEDSA-N
MW288.21 g/mol
LogP1.60
Rot. Bonds3

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

(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid (PubChem CID 78971830) has the molecular formula C11H10F2N2O5 and a molecular weight of 288.21 g/mol. Its IUPAC name is (2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
PubChem CID78971830
Molecular FormulaC11H10F2N2O5
Molecular Weight288.21 g/mol
Exact Mass288.06
IUPAC Name(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)Nc1ccc2c(c1)OC(F)(F)O2)C(=O)O
InChIInChI=1S/C11H10F2N2O5/c1-5(9(16)17)14-10(18)15-6-2-3-7-8(4-6)20-11(12,13)19-7/h2-5H,1H3,(H,16,17)(H2,14,15,18)/t5-/m1/s1
InChIKeyVNRFVYYJNJLHNF-RXMQYKEDSA-N
XLogP1.60
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 66165080
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
(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
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
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-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8906546
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid (CID 78971830) is (2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid is C[C@@H](NC(=O)Nc1ccc2c(c1)OC(F)(F)O2)C(=O)O.
What is the InChIKey of (2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid?
The InChIKey is VNRFVYYJNJLHNF-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H10F2N2O5/c1-5(9(16)17)14-10(18)15-6-2-3-7-8(4-6)20-11(12,13)19-7/h2-5H,1H3,(H,16,17)(H2,14,15,18)/t5-/m1/s1.
What are the key properties of (2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid?
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid has a molecular weight of 288.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 78971830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).