(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane

C17H25NO3 — CID 98817590

IUPAC(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCCO[C@@H]1[C@H]2CC[C@H]1OCCN2Cc1cccc(OC)c1
InChIInChI=1S/C17H25NO3/c1-3-20-17-15-7-8-16(17)21-10-9-18(15)12-13-5-4-6-14(11-13)19-2/h4-6,11,15-17H,3,7-10,12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyKQAUHVLRGDKOKN-BRWVUGGUSA-N
MW291.39 g/mol
LogP2.46
Rot. Bonds5

About (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane

(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 98817590) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID98817590
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCCO[C@@H]1[C@H]2CC[C@H]1OCCN2Cc1cccc(OC)c1
InChIInChI=1S/C17H25NO3/c1-3-20-17-15-7-8-16(17)21-10-9-18(15)12-13-5-4-6-14(11-13)19-2/h4-6,11,15-17H,3,7-10,12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyKQAUHVLRGDKOKN-BRWVUGGUSA-N
XLogP2.46
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane with MolForge

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Related Compounds

(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 98811276
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
(4aS,7S,7aR)-4-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155876542
5-[(3,4-difluorophenyl)methyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131643381
(4aS,7S,7aR)-7-ethoxy-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365782
[(2S,3R)-4-[(3-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 134709769
9-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131655311
(1S,6S,9R)-9-(pyridin-4-ylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124801569
(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811866
9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 155875737
1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98895955
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653284

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane (CID 98817590) is (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane is CCO[C@@H]1[C@H]2CC[C@H]1OCCN2Cc1cccc(OC)c1.
What is the InChIKey of (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is KQAUHVLRGDKOKN-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-20-17-15-7-8-16(17)21-10-9-18(15)12-13-5-4-6-14(11-13)19-2/h4-6,11,15-17H,3,7-10,12H2,1-2H3/t15-,16-,17-/m1/s1.
What are the key properties of (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 291.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 98817590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).