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

C8H12O2 — CID 11829530

IUPAC(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)/t5-,6+,7-/m1/s1
InChIKeyJESWDXIHOJGWBP-DSYKOEDSSA-N
MW140.18 g/mol
LogP1.51
Rot. Bonds1

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

(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11829530) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11829530
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)/t5-,6+,7-/m1/s1
InChIKeyJESWDXIHOJGWBP-DSYKOEDSSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid (CID 11829530) is (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JESWDXIHOJGWBP-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12O2/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,9,10)/t5-,6+,7-/m1/s1.
What are the key properties of (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 140.18 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11829530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).