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

C21H22N2O4 — CID 133140833

IUPAC(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C21H22N2O4/c24-21(22-15-6-7-18-19(8-15)26-13-25-18)17-9-16-11-23(12-20(17)27-16)10-14-4-2-1-3-5-14/h1-8,16-17,20H,9-13H2,(H,22,24)/t16-,17+,20-/m0/s1
InChIKeyVEEFGUAQPQNKGR-QKLQHJQFSA-N
MW366.42 g/mol
LogP2.64
Rot. Bonds4

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

(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 133140833) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID133140833
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C21H22N2O4/c24-21(22-15-6-7-18-19(8-15)26-13-25-18)17-9-16-11-23(12-20(17)27-16)10-14-4-2-1-3-5-14/h1-8,16-17,20H,9-13H2,(H,22,24)/t16-,17+,20-/m0/s1
InChIKeyVEEFGUAQPQNKGR-QKLQHJQFSA-N
XLogP2.64
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133135752
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
(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
N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155872027
(1S,5R,6R)-3-[(4-fluorophenyl)methyl]-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133142629
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015
N-(1,3-benzodioxol-5-yl)-1-[(1-benzylpyrrol-3-yl)methyl]piperidine-4-carboxamide
CID 167806403
(1S,5R,6R)-N-benzyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133143196
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
(1S,5R,6S)-3-N-methyl-6-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547465

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 133140833) is (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-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-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H]2CN(Cc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is VEEFGUAQPQNKGR-QKLQHJQFSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-21(22-15-6-7-18-19(8-15)26-13-25-18)17-9-16-11-23(12-20(17)27-16)10-14-4-2-1-3-5-14/h1-8,16-17,20H,9-13H2,(H,22,24)/t16-,17+,20-/m0/s1.
What are the key properties of (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 133140833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).