3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C17H21NO5 — CID 146487208

IUPAC3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOC(=O)c1cccc(COC2CC3CCC(C2)N3C(=O)O)c1
InChIInChI=1S/C17H21NO5/c1-22-16(19)12-4-2-3-11(7-12)10-23-15-8-13-5-6-14(9-15)18(13)17(20)21/h2-4,7,13-15H,5-6,8-10H2,1H3,(H,20,21)
InChIKeyNKXHYNZRNDBEDD-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.66
Rot. Bonds4

About 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146487208) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146487208
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOC(=O)c1cccc(COC2CC3CCC(C2)N3C(=O)O)c1
InChIInChI=1S/C17H21NO5/c1-22-16(19)12-4-2-3-11(7-12)10-23-15-8-13-5-6-14(9-15)18(13)17(20)21/h2-4,7,13-15H,5-6,8-10H2,1H3,(H,20,21)
InChIKeyNKXHYNZRNDBEDD-UHFFFAOYSA-N
XLogP2.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70654441
methyl 3-[[1-(5-amino-2-pyridinyl)piperidin-4-yl]oxymethyl]benzoate
CID 57461822
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
CID 19797457
methyl 4-[(3-carbamoylphenyl)methoxy]cyclohexane-1-carboxylate
CID 114450493
3-[(4,4-dimethylcyclohexyl)oxymethyl]benzohydrazide
CID 114342641
3-(cyclobutyloxymethyl)benzohydrazide
CID 63570894
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
methyl 3-propylbenzoate
CID 12861009
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 146487208) is 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COC(=O)c1cccc(COC2CC3CCC(C2)N3C(=O)O)c1.
What is the InChIKey of 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is NKXHYNZRNDBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-16(19)12-4-2-3-11(7-12)10-23-15-8-13-5-6-14(9-15)18(13)17(20)21/h2-4,7,13-15H,5-6,8-10H2,1H3,(H,20,21).
What are the key properties of 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146487208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).