1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid

C16H15F3O5 — CID 164679393

IUPAC1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)O[C@H]2CCO[C@@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H15F3O5/c17-16(18,19)10-3-1-9(2-4-10)12-11(5-8-23-12)24-14(22)15(6-7-15)13(20)21/h1-4,11-12H,5-8H2,(H,20,21)/t11-,12+/m0/s1
InChIKeyADOUNWSDHDFBON-NWDGAFQWSA-N
MW344.29 g/mol
LogP2.94
Rot. Bonds4

About 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid

1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 164679393) has the molecular formula C16H15F3O5 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid
PubChem CID164679393
Molecular FormulaC16H15F3O5
Molecular Weight344.29 g/mol
Exact Mass344.09
IUPAC Name1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)O[C@H]2CCO[C@@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H15F3O5/c17-16(18,19)10-3-1-9(2-4-10)12-11(5-8-23-12)24-14(22)15(6-7-15)13(20)21/h1-4,11-12H,5-8H2,(H,20,21)/t11-,12+/m0/s1
InChIKeyADOUNWSDHDFBON-NWDGAFQWSA-N
XLogP2.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid (CID 164679393) is 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)O[C@H]2CCO[C@@H]2c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is ADOUNWSDHDFBON-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H15F3O5/c17-16(18,19)10-3-1-9(2-4-10)12-11(5-8-23-12)24-14(22)15(6-7-15)13(20)21/h1-4,11-12H,5-8H2,(H,20,21)/t11-,12+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid?
1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 344.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxolan-3-yl]oxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 164679393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).