3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide

C13H15NO5 — CID 77114116

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCC(O)CO
InChIInChI=1S/C13H15NO5/c15-7-10(16)6-14-13(17)4-2-9-1-3-11-12(5-9)19-8-18-11/h1-5,10,15-16H,6-8H2,(H,14,17)
InChIKeyDTDZXEZVHKTMEH-UHFFFAOYSA-N
MW265.26 g/mol
LogP-0.10
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide (PubChem CID 77114116) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
PubChem CID77114116
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCC(O)CO
InChIInChI=1S/C13H15NO5/c15-7-10(16)6-14-13(17)4-2-9-1-3-11-12(5-9)19-8-18-11/h1-5,10,15-16H,6-8H2,(H,14,17)
InChIKeyDTDZXEZVHKTMEH-UHFFFAOYSA-N
XLogP-0.10
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994597
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide (CID 77114116) is 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)NCC(O)CO.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
The InChIKey is DTDZXEZVHKTMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-7-10(16)6-14-13(17)4-2-9-1-3-11-12(5-9)19-8-18-11/h1-5,10,15-16H,6-8H2,(H,14,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide has a molecular weight of 265.26 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide is sourced from PubChem (CID 77114116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).