methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate

C6H9ClO4 — CID 639978

IUPACmethyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H](CCl)O1
InChIInChI=1S/C6H9ClO4/c1-9-6(8)4-3-10-5(2-7)11-4/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyPLKHXSAKZBSXJZ-CRCLSJGQSA-N
MW180.59 g/mol
LogP0.14
Rot. Bonds2

About methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate

methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate (PubChem CID 639978) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate
PubChem CID639978
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Namemethyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H](CCl)O1
InChIInChI=1S/C6H9ClO4/c1-9-6(8)4-3-10-5(2-7)11-4/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyPLKHXSAKZBSXJZ-CRCLSJGQSA-N
XLogP0.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate (CID 639978) is methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1CO[C@@H](CCl)O1.
What is the InChIKey of methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is PLKHXSAKZBSXJZ-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H9ClO4/c1-9-6(8)4-3-10-5(2-7)11-4/h4-5H,2-3H2,1H3/t4-,5+/m0/s1.
What are the key properties of methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate?
methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 180.59 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-(chloromethyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 639978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).