(1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

C10H15O3- — CID 7025480

IUPAC(1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@](C(=O)[O-])(C2)[C@@H]1O
InChIInChI=1S/C10H16O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6-7,11H,3-5H2,1-2H3,(H,12,13)/p-1/t6-,7-,10-/m1/s1
InChIKeyDSOMZNUWRKIACY-BRDIYROLSA-M
MW183.23 g/mol
LogP-0.08
Rot. Bonds1

About (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

(1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 7025480) has the molecular formula C10H15O3- and a molecular weight of 183.23 g/mol. Its IUPAC name is (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID7025480
Molecular FormulaC10H15O3-
Molecular Weight183.23 g/mol
Exact Mass183.10
IUPAC Name(1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@H]2CC[C@@](C(=O)[O-])(C2)[C@@H]1O
InChIInChI=1S/C10H16O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6-7,11H,3-5H2,1-2H3,(H,12,13)/p-1/t6-,7-,10-/m1/s1
InChIKeyDSOMZNUWRKIACY-BRDIYROLSA-M
XLogP-0.08
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 7025480) is (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@H]2CC[C@@](C(=O)[O-])(C2)[C@@H]1O.
What is the InChIKey of (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is DSOMZNUWRKIACY-BRDIYROLSA-M. The full InChI is InChI=1S/C10H16O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6-7,11H,3-5H2,1-2H3,(H,12,13)/p-1/t6-,7-,10-/m1/s1.
What are the key properties of (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
(1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 183.23 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 7025480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).