diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate

C15H17ClO5 — CID 135025934

IUPACdiethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C15H17ClO5/c1-3-19-13(17)15(14(18)20-4-2)9-12(21-15)10-5-7-11(16)8-6-10/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyDVCDUHPAARBKQY-GFCCVEGCSA-N
MW312.75 g/mol
LogP2.67
Rot. Bonds5

About diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate

diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate (PubChem CID 135025934) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
PubChem CID135025934
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Namediethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C15H17ClO5/c1-3-19-13(17)15(14(18)20-4-2)9-12(21-15)10-5-7-11(16)8-6-10/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyDVCDUHPAARBKQY-GFCCVEGCSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate?
The IUPAC name of diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate (CID 135025934) is diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate.
What is the SMILES notation for diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate?
The canonical SMILES for diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate?
The InChIKey is DVCDUHPAARBKQY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-3-19-13(17)15(14(18)20-4-2)9-12(21-15)10-5-7-11(16)8-6-10/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1.
What are the key properties of diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate?
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate has a molecular weight of 312.75 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate is sourced from PubChem (CID 135025934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).