(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide

C13H13F2NO4 — CID 94208875

IUPAC(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide
SMILESC=CCO[C@H](C)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO4/c1-3-6-18-8(2)12(17)16-9-4-5-10-11(7-9)20-13(14,15)19-10/h3-5,7-8H,1,6H2,2H3,(H,16,17)/t8-/m1/s1
InChIKeyDMDBGMZUQLNXEU-MRVPVSSYSA-N
MW285.25 g/mol
LogP2.54
Rot. Bonds5

About (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide

(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide (PubChem CID 94208875) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide.

Molecular Properties

Compound Name(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide
PubChem CID94208875
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide
SMILESC=CCO[C@H](C)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO4/c1-3-6-18-8(2)12(17)16-9-4-5-10-11(7-9)20-13(14,15)19-10/h3-5,7-8H,1,6H2,2H3,(H,16,17)/t8-/m1/s1
InChIKeyDMDBGMZUQLNXEU-MRVPVSSYSA-N
XLogP2.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
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
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 76892326
2-(cyclopropylmethoxy)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 47079469
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
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
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide
CID 43113643
N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 43113642
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide?
The IUPAC name of (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide (CID 94208875) is (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide.
What is the SMILES notation for (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide?
The canonical SMILES for (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide is C=CCO[C@H](C)C(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide?
The InChIKey is DMDBGMZUQLNXEU-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-3-6-18-8(2)12(17)16-9-4-5-10-11(7-9)20-13(14,15)19-10/h3-5,7-8H,1,6H2,2H3,(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide?
(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide has a molecular weight of 285.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide is sourced from PubChem (CID 94208875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).