(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C15H17NO4 — CID 725844

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1CCCO1
InChIInChI=1S/C15H17NO4/c17-15(16-9-12-2-1-7-18-12)6-4-11-3-5-13-14(8-11)20-10-19-13/h3-6,8,12H,1-2,7,9-10H2,(H,16,17)/b6-4+/t12-/m1/s1
InChIKeyMTMXIDCSVLVFRX-FVOPLDGLSA-N
MW275.30 g/mol
LogP1.72
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 725844) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID725844
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1CCCO1
InChIInChI=1S/C15H17NO4/c17-15(16-9-12-2-1-7-18-12)6-4-11-3-5-13-14(8-11)20-10-19-13/h3-6,8,12H,1-2,7,9-10H2,(H,16,17)/b6-4+/t12-/m1/s1
InChIKeyMTMXIDCSVLVFRX-FVOPLDGLSA-N
XLogP1.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 17416536
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide
CID 51895170
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
(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
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2387469
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994597
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 725844) is (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1CCCO1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is MTMXIDCSVLVFRX-FVOPLDGLSA-N. The full InChI is InChI=1S/C15H17NO4/c17-15(16-9-12-2-1-7-18-12)6-4-11-3-5-13-14(8-11)20-10-19-13/h3-6,8,12H,1-2,7,9-10H2,(H,16,17)/b6-4+/t12-/m1/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 275.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 725844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).