2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C17H21NO3 — CID 11932194

IUPAC2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO3/c19-17(9-13-8-11-1-2-12(13)7-11)18-14-3-4-15-16(10-14)21-6-5-20-15/h3-4,10-13H,1-2,5-9H2,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyLEQMTTYFDQJWPQ-XQQFMLRXSA-N
MW287.36 g/mol
LogP3.22
Rot. Bonds3

About 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 11932194) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID11932194
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO3/c19-17(9-13-8-11-1-2-12(13)7-11)18-14-3-4-15-16(10-14)21-6-5-20-15/h3-4,10-13H,1-2,5-9H2,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyLEQMTTYFDQJWPQ-XQQFMLRXSA-N
XLogP3.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916621
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916747
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556615
N-(1,3-benzodioxol-5-yl)-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzamide
CID 4792947
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275355
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 51153512
N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-naphthalen-2-ylacetamide
CID 23307105
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-naphthalen-2-ylacetamide
CID 7740170
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluorophenyl)acetamide
CID 7947448
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
2-(2-bicyclo[2.2.1]heptanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 4811761

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 11932194) is 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is LEQMTTYFDQJWPQ-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H21NO3/c19-17(9-13-8-11-1-2-12(13)7-11)18-14-3-4-15-16(10-14)21-6-5-20-15/h3-4,10-13H,1-2,5-9H2,(H,18,19)/t11-,12+,13-/m0/s1.
What are the key properties of 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 287.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 11932194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).