methyl 3-(chloromethyl)oxolane-2-carboxylate

C7H11ClO3 — CID 10012490

IUPACmethyl 3-(chloromethyl)oxolane-2-carboxylate
SMILESCOC(=O)C1OCCC1CCl
InChIInChI=1S/C7H11ClO3/c1-10-7(9)6-5(4-8)2-3-11-6/h5-6H,2-4H2,1H3
InChIKeyFDKUOKZUTNCFMV-UHFFFAOYSA-N
MW178.61 g/mol
LogP0.80
Rot. Bonds2

About methyl 3-(chloromethyl)oxolane-2-carboxylate

methyl 3-(chloromethyl)oxolane-2-carboxylate (PubChem CID 10012490) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is methyl 3-(chloromethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)oxolane-2-carboxylate
PubChem CID10012490
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namemethyl 3-(chloromethyl)oxolane-2-carboxylate
SMILESCOC(=O)C1OCCC1CCl
InChIInChI=1S/C7H11ClO3/c1-10-7(9)6-5(4-8)2-3-11-6/h5-6H,2-4H2,1H3
InChIKeyFDKUOKZUTNCFMV-UHFFFAOYSA-N
XLogP0.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(methoxymethyl)oxolane-2-carboxylate
CID 122360164
methyl (2R,3S)-3-methyloxolane-2-carboxylate
CID 131847229
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
methyl 1,3-dioxolane-2-carboxylate
CID 11815392
methyl 1-(2-ethyloxolane-3-carbonyl)piperidine-4-carboxylate
CID 114104347
propyl 3-methyloxolane-2-carboxylate
CID 81433606
methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate
CID 130003836
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
methyl (2S,3R)-4,4-dimethyl-3-(propylamino)oxolane-2-carboxylate
CID 46184063
methyl (2R)-1-(3-methyloxolane-2-carbonyl)piperidine-2-carboxylate
CID 81463255
methyl 4-ethylmorpholine-2-carboxylate
CID 78926280
1-[(2R,3S)-3-aminooxolan-2-yl]butan-1-one
CID 165467481

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)oxolane-2-carboxylate?
The IUPAC name of methyl 3-(chloromethyl)oxolane-2-carboxylate (CID 10012490) is methyl 3-(chloromethyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl 3-(chloromethyl)oxolane-2-carboxylate?
The canonical SMILES for methyl 3-(chloromethyl)oxolane-2-carboxylate is COC(=O)C1OCCC1CCl.
What is the InChIKey of methyl 3-(chloromethyl)oxolane-2-carboxylate?
The InChIKey is FDKUOKZUTNCFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-10-7(9)6-5(4-8)2-3-11-6/h5-6H,2-4H2,1H3.
What are the key properties of methyl 3-(chloromethyl)oxolane-2-carboxylate?
methyl 3-(chloromethyl)oxolane-2-carboxylate has a molecular weight of 178.61 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)oxolane-2-carboxylate is sourced from PubChem (CID 10012490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).