2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate

C17H22O4 — CID 110190393

IUPAC2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C17H22O4/c1-19-14-4-3-5-15(20-2)16(14)17(18)21-10-13-9-11-6-7-12(13)8-11/h3-5,11-13H,6-10H2,1-2H3
InChIKeyJBXWGFQVZPRETN-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.30
Rot. Bonds5

About 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate

2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate (PubChem CID 110190393) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
PubChem CID110190393
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C17H22O4/c1-19-14-4-3-5-15(20-2)16(14)17(18)21-10-13-9-11-6-7-12(13)8-11/h3-5,11-13H,6-10H2,1-2H3
InChIKeyJBXWGFQVZPRETN-UHFFFAOYSA-N
XLogP3.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)ethanone
CID 115784988
2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate
CID 104784089
2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate
CID 79561467
N-[[2-(2-bicyclo[2.2.1]heptanylmethoxy)-3-methoxyphenyl]methyl]ethanamine
CID 79562030
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl N-phenylcarbamate
CID 98115390
2-(2-bicyclo[2.2.1]heptanyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 4810871
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 11926440
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-chloro-6-methoxyphenyl)ethanol
CID 104817177
4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile
CID 43334457
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)-N-methylethanamine
CID 105012745
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932872

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate (CID 110190393) is 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate?
The InChIKey is JBXWGFQVZPRETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-19-14-4-3-5-15(20-2)16(14)17(18)21-10-13-9-11-6-7-12(13)8-11/h3-5,11-13H,6-10H2,1-2H3.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate?
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate has a molecular weight of 290.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 110190393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).