(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C16H17NO4 — CID 98193895

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1[C@@H]2CC[C@@H]1COC2
InChIInChI=1S/C16H17NO4/c18-16(17-12-3-4-13(17)9-19-8-12)6-2-11-1-5-14-15(7-11)21-10-20-14/h1-2,5-7,12-13H,3-4,8-10H2/b6-2+/t12-,13-/m1/s1
InChIKeyAVDQUGZLDBENSQ-CIWFBCQASA-N
MW287.31 g/mol
LogP1.82
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 98193895) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID98193895
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1[C@@H]2CC[C@@H]1COC2
InChIInChI=1S/C16H17NO4/c18-16(17-12-3-4-13(17)9-19-8-12)6-2-11-1-5-14-15(7-11)21-10-20-14/h1-2,5-7,12-13H,3-4,8-10H2/b6-2+/t12-,13-/m1/s1
InChIKeyAVDQUGZLDBENSQ-CIWFBCQASA-N
XLogP1.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 171137027
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one
CID 162646610
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71782909

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 98193895) is (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1[C@@H]2CC[C@@H]1COC2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is AVDQUGZLDBENSQ-CIWFBCQASA-N. The full InChI is InChI=1S/C16H17NO4/c18-16(17-12-3-4-13(17)9-19-8-12)6-2-11-1-5-14-15(7-11)21-10-20-14/h1-2,5-7,12-13H,3-4,8-10H2/b6-2+/t12-,13-/m1/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 287.31 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 98193895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).