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

C10H14O3 — CID 50897820

IUPAC(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)C(=O)[C@]2(C(=O)O)CC[C@@H]1C2
InChIInChI=1S/C10H14O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1
InChIKeyORQVWMMEHAPYJK-LDWIPMOCSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds1

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

(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 50897820) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID50897820
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)C(=O)[C@]2(C(=O)O)CC[C@@H]1C2
InChIInChI=1S/C10H14O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1
InChIKeyORQVWMMEHAPYJK-LDWIPMOCSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid (CID 50897820) is (1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid is CC1(C)C(=O)[C@]2(C(=O)O)CC[C@@H]1C2.
What is the InChIKey of (1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is ORQVWMMEHAPYJK-LDWIPMOCSA-N. The full InChI is InChI=1S/C10H14O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1.
What are the key properties of (1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 50897820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).