(5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate

C14H17NO3 — CID 6425248

IUPAC(5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate
SMILESCOc1ccc2c(c1)C1CCN2CC1OC(C)=O
InChIInChI=1S/C14H17NO3/c1-9(16)18-14-8-15-6-5-11(14)12-7-10(17-2)3-4-13(12)15/h3-4,7,11,14H,5-6,8H2,1-2H3
InChIKeyABNFBBNFYFTWNW-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.93
Rot. Bonds2

About (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate

(5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate (PubChem CID 6425248) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate.

Molecular Properties

Compound Name(5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate
PubChem CID6425248
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate
SMILESCOc1ccc2c(c1)C1CCN2CC1OC(C)=O
InChIInChI=1S/C14H17NO3/c1-9(16)18-14-8-15-6-5-11(14)12-7-10(17-2)3-4-13(12)15/h3-4,7,11,14H,5-6,8H2,1-2H3
InChIKeyABNFBBNFYFTWNW-UHFFFAOYSA-N
XLogP1.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090
1-cyclopropyl-5-methoxy-2-methyl-2,3-dihydroindole-3-carboxylic acid
CID 22397482
[6-(4-methoxyphenyl)-1-azabicyclo[3.3.1]non-6-en-4-yl] acetate;hydrochloride
CID 67869687
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
(3S)-1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-ol
CID 129411689
1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one
CID 83981268
3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19802571
1-(5-methoxy-2-piperidin-1-ylphenyl)ethanone
CID 117338408
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid
CID 115008178

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate?
The IUPAC name of (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate (CID 6425248) is (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate.
What is the SMILES notation for (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate?
The canonical SMILES for (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate is COc1ccc2c(c1)C1CCN2CC1OC(C)=O.
What is the InChIKey of (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate?
The InChIKey is ABNFBBNFYFTWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(16)18-14-8-15-6-5-11(14)12-7-10(17-2)3-4-13(12)15/h3-4,7,11,14H,5-6,8H2,1-2H3.
What are the key properties of (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate?
(5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate has a molecular weight of 247.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-9-yl) acetate is sourced from PubChem (CID 6425248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).