(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C17H22N2O5 — CID 133135752

IUPAC(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCOCCN1C[C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H](C1)O2
InChIInChI=1S/C17H22N2O5/c1-21-5-4-19-8-12-7-13(16(9-19)24-12)17(20)18-11-2-3-14-15(6-11)23-10-22-14/h2-3,6,12-13,16H,4-5,7-10H2,1H3,(H,18,20)/t12-,13+,16-/m0/s1
InChIKeyCZQVYUVSPYPPQH-ZENOOKHLSA-N
MW334.37 g/mol
LogP1.09
Rot. Bonds5

About (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 133135752) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID133135752
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCOCCN1C[C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H](C1)O2
InChIInChI=1S/C17H22N2O5/c1-21-5-4-19-8-12-7-13(16(9-19)24-12)17(20)18-11-2-3-14-15(6-11)23-10-22-14/h2-3,6,12-13,16H,4-5,7-10H2,1H3,(H,18,20)/t12-,13+,16-/m0/s1
InChIKeyCZQVYUVSPYPPQH-ZENOOKHLSA-N
XLogP1.09
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide with MolForge

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Related Compounds

(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140833
(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133142631
(1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155828302
3-(2-methoxyethyl)-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131644773
N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155872027
3-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131645815
[(1S,5R,6R)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone
CID 133140185
(3S)-N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373432
(3R)-N-(1,3-benzodioxol-5-yl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373430
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110288155
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 133135752) is (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is COCCN1C[C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is CZQVYUVSPYPPQH-ZENOOKHLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-21-5-4-19-8-12-7-13(16(9-19)24-12)17(20)18-11-2-3-14-15(6-11)23-10-22-14/h2-3,6,12-13,16H,4-5,7-10H2,1H3,(H,18,20)/t12-,13+,16-/m0/s1.
What are the key properties of (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 334.37 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 133135752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).