(1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C7H9ClO3 — CID 124630487

IUPAC(1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cl)C[C@H]2CC[C@H]1O2
InChIInChI=1S/C7H9ClO3/c8-7(6(9)10)3-4-1-2-5(7)11-4/h4-5H,1-3H2,(H,9,10)/t4-,5-,7-/m1/s1
InChIKeyQTYNZHNFXNOPIJ-WYDQCIBASA-N
MW176.60 g/mol
LogP1.00
Rot. Bonds1

About (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124630487) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124630487
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name(1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cl)C[C@H]2CC[C@H]1O2
InChIInChI=1S/C7H9ClO3/c8-7(6(9)10)3-4-1-2-5(7)11-4/h4-5H,1-3H2,(H,9,10)/t4-,5-,7-/m1/s1
InChIKeyQTYNZHNFXNOPIJ-WYDQCIBASA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 13270932
(1R,2S,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124630486

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124630487) is (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@]1(Cl)C[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QTYNZHNFXNOPIJ-WYDQCIBASA-N. The full InChI is InChI=1S/C7H9ClO3/c8-7(6(9)10)3-4-1-2-5(7)11-4/h4-5H,1-3H2,(H,9,10)/t4-,5-,7-/m1/s1.
What are the key properties of (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 176.60 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124630487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).