(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide

C17H19NO3 — CID 6952618

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H19NO3/c19-17(18-14-8-12-1-4-13(14)7-12)6-3-11-2-5-15-16(9-11)21-10-20-15/h2-3,5-6,9,12-14H,1,4,7-8,10H2,(H,18,19)/b6-3+/t12-,13-,14+/m0/s1
InChIKeyRXSFIKYJDZDXFU-GKODAQOPSA-N
MW285.34 g/mol
LogP2.73
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide (PubChem CID 6952618) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
PubChem CID6952618
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H19NO3/c19-17(18-14-8-12-1-4-13(14)7-12)6-3-11-2-5-15-16(9-11)21-10-20-15/h2-3,5-6,9,12-14H,1,4,7-8,10H2,(H,18,19)/b6-3+/t12-,13-,14+/m0/s1
InChIKeyRXSFIKYJDZDXFU-GKODAQOPSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide
CID 23350355
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-enamide
CID 124833892
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
(E)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6952792
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 95196204
(E)-N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 117054520
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
(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-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994597
(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 (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide (CID 6952618) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide?
The InChIKey is RXSFIKYJDZDXFU-GKODAQOPSA-N. The full InChI is InChI=1S/C17H19NO3/c19-17(18-14-8-12-1-4-13(14)7-12)6-3-11-2-5-15-16(9-11)21-10-20-15/h2-3,5-6,9,12-14H,1,4,7-8,10H2,(H,18,19)/b6-3+/t12-,13-,14+/m0/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide has a molecular weight of 285.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]prop-2-enamide is sourced from PubChem (CID 6952618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).