diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate

C12H19ClO5 — CID 166689422

IUPACdiethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OCC)[C@@H]1CCC(O)C1
InChIInChI=1S/C12H19ClO5/c1-3-17-10(15)12(13,11(16)18-4-2)8-5-6-9(14)7-8/h8-9,14H,3-7H2,1-2H3/t8-,9?/m1/s1
InChIKeyYTSKUQIOCFEWLB-VEDVMXKPSA-N
MW278.73 g/mol
LogP1.25
Rot. Bonds5

About diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate

diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate (PubChem CID 166689422) has the molecular formula C12H19ClO5 and a molecular weight of 278.73 g/mol. Its IUPAC name is diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate
PubChem CID166689422
Molecular FormulaC12H19ClO5
Molecular Weight278.73 g/mol
Exact Mass278.09
IUPAC Namediethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OCC)[C@@H]1CCC(O)C1
InChIInChI=1S/C12H19ClO5/c1-3-17-10(15)12(13,11(16)18-4-2)8-5-6-9(14)7-8/h8-9,14H,3-7H2,1-2H3/t8-,9?/m1/s1
InChIKeyYTSKUQIOCFEWLB-VEDVMXKPSA-N
XLogP1.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate?
The IUPAC name of diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate (CID 166689422) is diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate is CCOC(=O)C(Cl)(C(=O)OCC)[C@@H]1CCC(O)C1.
What is the InChIKey of diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate?
The InChIKey is YTSKUQIOCFEWLB-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H19ClO5/c1-3-17-10(15)12(13,11(16)18-4-2)8-5-6-9(14)7-8/h8-9,14H,3-7H2,1-2H3/t8-,9?/m1/s1.
What are the key properties of diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate?
diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate has a molecular weight of 278.73 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-2-[(1R)-3-hydroxycyclopentyl]propanedioate is sourced from PubChem (CID 166689422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).