[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate

C15H18O3 — CID 11817452

IUPAC[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C15H18O3/c1-17-13-6-4-11(5-7-13)15(16)18-14-9-10-2-3-12(14)8-10/h4-7,10,12,14H,2-3,8-9H2,1H3/t10-,12+,14+/m0/s1
InChIKeyDQQZGJOVNASTOH-ZKYQVNSYSA-N
MW246.31 g/mol
LogP3.04
Rot. Bonds3

About [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate

[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate (PubChem CID 11817452) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
PubChem CID11817452
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C15H18O3/c1-17-13-6-4-11(5-7-13)15(16)18-14-9-10-2-3-12(14)8-10/h4-7,10,12,14H,2-3,8-9H2,1H3/t10-,12+,14+/m0/s1
InChIKeyDQQZGJOVNASTOH-ZKYQVNSYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate with MolForge

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Related Compounds

[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[1-(2-bicyclo[2.2.1]heptanyloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium
CID 158304431
1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate
CID 3637197
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate
CID 98786593
[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate
CID 6545649
N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261801
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
CID 10016547
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 70973267
2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate
CID 45352797

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate?
The IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate (CID 11817452) is [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate.
What is the SMILES notation for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate?
The canonical SMILES for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate?
The InChIKey is DQQZGJOVNASTOH-ZKYQVNSYSA-N. The full InChI is InChI=1S/C15H18O3/c1-17-13-6-4-11(5-7-13)15(16)18-14-9-10-2-3-12(14)8-10/h4-7,10,12,14H,2-3,8-9H2,1H3/t10-,12+,14+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate?
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate has a molecular weight of 246.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate is sourced from PubChem (CID 11817452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).