methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate

C16H21NO4 — CID 56716388

IUPACmethyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC23CCCN(CC2)C3)c1
InChIInChI=1S/C16H21NO4/c1-19-13-5-4-12(15(18)20-2)10-14(13)21-16-6-3-8-17(11-16)9-7-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyRBHAOADLEXWOMC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.10
Rot. Bonds4

About methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate

methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate (PubChem CID 56716388) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate
PubChem CID56716388
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(OC23CCCN(CC2)C3)c1
InChIInChI=1S/C16H21NO4/c1-19-13-5-4-12(15(18)20-2)10-14(13)21-16-6-3-8-17(11-16)9-7-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyRBHAOADLEXWOMC-UHFFFAOYSA-N
XLogP2.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 17683
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CID 44576220
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CID 43265
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CID 420422
CID 420422
CID 4384008
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CID 933131
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CID 443007
CID 443007
CID 43267
CID 43267
CID 6604311
CID 6604311
CID 2911466
CID 2911466

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate?
The IUPAC name of methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate (CID 56716388) is methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(OC23CCCN(CC2)C3)c1.
What is the InChIKey of methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate?
The InChIKey is RBHAOADLEXWOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-13-5-4-12(15(18)20-2)10-14(13)21-16-6-3-8-17(11-16)9-7-16/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate?
methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate has a molecular weight of 291.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-azabicyclo[3.2.1]octan-5-yloxy)-4-methoxybenzoate is sourced from PubChem (CID 56716388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).