2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

C18H23NO5 — CID 98811817

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cccc2c1OCCO2
InChIInChI=1S/C18H23NO5/c1-2-21-17-13-6-7-15(17)22-9-8-19(13)18(20)12-4-3-5-14-16(12)24-11-10-23-14/h3-5,13,15,17H,2,6-11H2,1H3/t13-,15-,17-/m1/s1
InChIKeyNQVLJYYBYGNZPV-FRFSOERESA-N
MW333.38 g/mol
LogP1.87
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (PubChem CID 98811817) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
PubChem CID98811817
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cccc2c1OCCO2
InChIInChI=1S/C18H23NO5/c1-2-21-17-13-6-7-15(17)22-9-8-19(13)18(20)12-4-3-5-14-16(12)24-11-10-23-14/h3-5,13,15,17H,2,6-11H2,1H3/t13-,15-,17-/m1/s1
InChIKeyNQVLJYYBYGNZPV-FRFSOERESA-N
XLogP1.87
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone with MolForge

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Related Compounds

[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811849
[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811848
1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811860
(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811866
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131653575
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61408827
[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55187995
[(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone
CID 167950069
1-(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-2-thiophen-3-ylethanone
CID 131655302
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (CID 98811817) is 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is CCO[C@@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cccc2c1OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The InChIKey is NQVLJYYBYGNZPV-FRFSOERESA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-21-17-13-6-7-15(17)22-9-8-19(13)18(20)12-4-3-5-14-16(12)24-11-10-23-14/h3-5,13,15,17H,2,6-11H2,1H3/t13-,15-,17-/m1/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone has a molecular weight of 333.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is sourced from PubChem (CID 98811817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).