2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid

C13H15ClO3 — CID 90662262

IUPAC2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc([C@H]2C[C@H]2Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClO3/c1-13(2,12(15)16)17-9-5-3-8(4-6-9)10-7-11(10)14/h3-6,10-11H,7H2,1-2H3,(H,15,16)/t10-,11-/m1/s1
InChIKeyOAAXFFJVNNWAFV-GHMZBOCLSA-N
MW254.71 g/mol
LogP3.02
Rot. Bonds4

About 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid

2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid (PubChem CID 90662262) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid
PubChem CID90662262
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc([C@H]2C[C@H]2Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClO3/c1-13(2,12(15)16)17-9-5-3-8(4-6-9)10-7-11(10)14/h3-6,10-11H,7H2,1-2H3,(H,15,16)/t10-,11-/m1/s1
InChIKeyOAAXFFJVNNWAFV-GHMZBOCLSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid (CID 90662262) is 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc([C@H]2C[C@H]2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is OAAXFFJVNNWAFV-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-13(2,12(15)16)17-9-5-3-8(4-6-9)10-7-11(10)14/h3-6,10-11H,7H2,1-2H3,(H,15,16)/t10-,11-/m1/s1.
What are the key properties of 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid?
2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 254.71 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 90662262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).