ethyl (3S)-4-oxooxolane-3-carboxylate

C7H10O4 — CID 86333448

IUPACethyl (3S)-4-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1COCC1=O
InChIInChI=1S/C7H10O4/c1-2-11-7(9)5-3-10-4-6(5)8/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyBNXOKRMYIMMSKY-YFKPBYRVSA-N
MW158.15 g/mol
LogP-0.23
Rot. Bonds2

About ethyl (3S)-4-oxooxolane-3-carboxylate

ethyl (3S)-4-oxooxolane-3-carboxylate (PubChem CID 86333448) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is ethyl (3S)-4-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-oxooxolane-3-carboxylate
PubChem CID86333448
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Nameethyl (3S)-4-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1COCC1=O
InChIInChI=1S/C7H10O4/c1-2-11-7(9)5-3-10-4-6(5)8/h5H,2-4H2,1H3/t5-/m0/s1
InChIKeyBNXOKRMYIMMSKY-YFKPBYRVSA-N
XLogP-0.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methylidene-2-oxooxane-3-carboxylate
CID 10856166
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate
CID 59238369
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
CID 15830843

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S)-4-oxooxolane-3-carboxylate (CID 86333448) is ethyl (3S)-4-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-4-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S)-4-oxooxolane-3-carboxylate is CCOC(=O)[C@H]1COCC1=O.
What is the InChIKey of ethyl (3S)-4-oxooxolane-3-carboxylate?
The InChIKey is BNXOKRMYIMMSKY-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-11-7(9)5-3-10-4-6(5)8/h5H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (3S)-4-oxooxolane-3-carboxylate?
ethyl (3S)-4-oxooxolane-3-carboxylate has a molecular weight of 158.15 g/mol, XLogP of -0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-oxooxolane-3-carboxylate is sourced from PubChem (CID 86333448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).