(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide

C19H23NO5 — CID 51895170

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H23NO5/c21-18(7-5-14-4-6-16-17(10-14)23-13-22-16)20-11-15-12-24-19(25-15)8-2-1-3-9-19/h4-7,10,15H,1-3,8-9,11-13H2,(H,20,21)/b7-5+/t15-/m0/s1
InChIKeyKRQVXNFVGMDZMW-ZKKXHLJNSA-N
MW345.40 g/mol
LogP2.62
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide (PubChem CID 51895170) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide
PubChem CID51895170
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H23NO5/c21-18(7-5-14-4-6-16-17(10-14)23-13-22-16)20-11-15-12-24-19(25-15)8-2-1-3-9-19/h4-7,10,15H,1-3,8-9,11-13H2,(H,20,21)/b7-5+/t15-/m0/s1
InChIKeyKRQVXNFVGMDZMW-ZKKXHLJNSA-N
XLogP2.62
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 725844
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
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(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
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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
(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
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide (CID 51895170) is (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide?
The InChIKey is KRQVXNFVGMDZMW-ZKKXHLJNSA-N. The full InChI is InChI=1S/C19H23NO5/c21-18(7-5-14-4-6-16-17(10-14)23-13-22-16)20-11-15-12-24-19(25-15)8-2-1-3-9-19/h4-7,10,15H,1-3,8-9,11-13H2,(H,20,21)/b7-5+/t15-/m0/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide has a molecular weight of 345.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 51895170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).