2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone

C18H21NO5 — CID 164689640

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C18H21NO5/c20-8-12-13-7-19(9-18(13)4-3-14(12)24-18)17(21)6-11-1-2-15-16(5-11)23-10-22-15/h1-2,5,12-14,20H,3-4,6-10H2/t12-,13+,14+,18+/m1/s1
InChIKeyPUBODHVQEZZFPO-COJSNBRMSA-N
MW331.37 g/mol
LogP0.96
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone (PubChem CID 164689640) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
PubChem CID164689640
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C18H21NO5/c20-8-12-13-7-19(9-18(13)4-3-14(12)24-18)17(21)6-11-1-2-15-16(5-11)23-10-22-15/h1-2,5,12-14,20H,3-4,6-10H2/t12-,13+,14+,18+/m1/s1
InChIKeyPUBODHVQEZZFPO-COJSNBRMSA-N
XLogP0.96
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methylpyridin-2-one
CID 172655665
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone
CID 154822380
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone
CID 155915142
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 154823246
2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
CID 169422033
(3aS,7aS)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 72847038
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide
CID 155495855

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone (CID 164689640) is 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
The InChIKey is PUBODHVQEZZFPO-COJSNBRMSA-N. The full InChI is InChI=1S/C18H21NO5/c20-8-12-13-7-19(9-18(13)4-3-14(12)24-18)17(21)6-11-1-2-15-16(5-11)23-10-22-15/h1-2,5,12-14,20H,3-4,6-10H2/t12-,13+,14+,18+/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone has a molecular weight of 331.37 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone is sourced from PubChem (CID 164689640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).