(1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid

C15H16O3 — CID 11886838

IUPAC(1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C15H16O3/c16-14(9-4-2-1-3-5-9)12-10-6-7-11(8-10)13(12)15(17)18/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m1/s1
InChIKeyGGRGOXDLLVXREZ-XQHKEYJVSA-N
MW244.29 g/mol
LogP2.62
Rot. Bonds3

About (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11886838) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11886838
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C15H16O3/c16-14(9-4-2-1-3-5-9)12-10-6-7-11(8-10)13(12)15(17)18/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m1/s1
InChIKeyGGRGOXDLLVXREZ-XQHKEYJVSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 11886838) is (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid is O=C(c1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GGRGOXDLLVXREZ-XQHKEYJVSA-N. The full InChI is InChI=1S/C15H16O3/c16-14(9-4-2-1-3-5-9)12-10-6-7-11(8-10)13(12)15(17)18/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-benzoylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11886838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).