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

C14H16O2 — CID 11593734

IUPAC[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
SMILESO=C(O[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1
InChIInChI=1S/C14H16O2/c15-14(11-4-2-1-3-5-11)16-13-9-10-6-7-12(13)8-10/h1-5,10,12-13H,6-9H2/t10-,12+,13+/m0/s1
InChIKeyJQRAJFRIGIJGHW-CYZMBNFOSA-N
MW216.28 g/mol
LogP3.03
Rot. Bonds2

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

[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate (PubChem CID 11593734) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
PubChem CID11593734
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
SMILESO=C(O[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1
InChIInChI=1S/C14H16O2/c15-14(11-4-2-1-3-5-11)16-13-9-10-6-7-12(13)8-10/h1-5,10,12-13H,6-9H2/t10-,12+,13+/m0/s1
InChIKeyJQRAJFRIGIJGHW-CYZMBNFOSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
CID 11817452
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
2-bicyclo[2.2.1]heptanyl 2-benzamidopropanoate
CID 134050748
2-bicyclo[2.2.1]heptanyl 5-chlorofuran-2-carboxylate
CID 45352797
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-[(3R)-3-carbamoylpiperidin-1-yl]benzoate
CID 98786593
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(3R)-4-hydroxyoxan-3-yl] benzoate
CID 155182025
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate?
The IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate (CID 11593734) is [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate.
What is the SMILES notation for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate?
The canonical SMILES for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate is O=C(O[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1.
What is the InChIKey of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate?
The InChIKey is JQRAJFRIGIJGHW-CYZMBNFOSA-N. The full InChI is InChI=1S/C14H16O2/c15-14(11-4-2-1-3-5-11)16-13-9-10-6-7-12(13)8-10/h1-5,10,12-13H,6-9H2/t10-,12+,13+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate?
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate has a molecular weight of 216.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate is sourced from PubChem (CID 11593734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).