methyl (2S)-2-methyloxirane-2-carboxylate

C5H8O3 — CID 5324667

IUPACmethyl (2S)-2-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1(C)CO1
InChIInChI=1S/C5H8O3/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3/t5-/m0/s1
InChIKeyOSYXXQUUGMLSGE-YFKPBYRVSA-N
MW116.12 g/mol
LogP-0.05
Rot. Bonds1

About methyl (2S)-2-methyloxirane-2-carboxylate

methyl (2S)-2-methyloxirane-2-carboxylate (PubChem CID 5324667) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is methyl (2S)-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-methyloxirane-2-carboxylate
PubChem CID5324667
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Namemethyl (2S)-2-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1(C)CO1
InChIInChI=1S/C5H8O3/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3/t5-/m0/s1
InChIKeyOSYXXQUUGMLSGE-YFKPBYRVSA-N
XLogP-0.05
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyloxirane-2-carboxylate?
The IUPAC name of methyl (2S)-2-methyloxirane-2-carboxylate (CID 5324667) is methyl (2S)-2-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-methyloxirane-2-carboxylate?
The canonical SMILES for methyl (2S)-2-methyloxirane-2-carboxylate is COC(=O)[C@]1(C)CO1.
What is the InChIKey of methyl (2S)-2-methyloxirane-2-carboxylate?
The InChIKey is OSYXXQUUGMLSGE-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H8O3/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-methyloxirane-2-carboxylate?
methyl (2S)-2-methyloxirane-2-carboxylate has a molecular weight of 116.12 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 5324667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).