3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide

C13H15NO4 — CID 79023666

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
SMILESC[C@@H](CO)NC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-9(7-15)14-13(16)5-3-10-2-4-11-12(6-10)18-8-17-11/h2-6,9,15H,7-8H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeySKNVQJVLKSKECS-VIFPVBQESA-N
MW249.27 g/mol
LogP0.93
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide (PubChem CID 79023666) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
PubChem CID79023666
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
SMILESC[C@@H](CO)NC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-9(7-15)14-13(16)5-3-10-2-4-11-12(6-10)18-8-17-11/h2-6,9,15H,7-8H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeySKNVQJVLKSKECS-VIFPVBQESA-N
XLogP0.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297361
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid
CID 139214106

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide (CID 79023666) is 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide is C[C@@H](CO)NC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide?
The InChIKey is SKNVQJVLKSKECS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(7-15)14-13(16)5-3-10-2-4-11-12(6-10)18-8-17-11/h2-6,9,15H,7-8H2,1H3,(H,14,16)/t9-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide has a molecular weight of 249.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide is sourced from PubChem (CID 79023666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).