ethyl (3S)-oxolane-3-carboxylate

C7H12O3 — CID 51537066

IUPACethyl (3S)-oxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1CCOC1
InChIInChI=1S/C7H12O3/c1-2-10-7(8)6-3-4-9-5-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyXEQXCAOMSYMYRD-LURJTMIESA-N
MW144.17 g/mol
LogP0.59
Rot. Bonds2

About ethyl (3S)-oxolane-3-carboxylate

ethyl (3S)-oxolane-3-carboxylate (PubChem CID 51537066) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl (3S)-oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-oxolane-3-carboxylate
PubChem CID51537066
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl (3S)-oxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1CCOC1
InChIInChI=1S/C7H12O3/c1-2-10-7(8)6-3-4-9-5-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyXEQXCAOMSYMYRD-LURJTMIESA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-oxolane-3-carboxylate?
The IUPAC name of ethyl (3S)-oxolane-3-carboxylate (CID 51537066) is ethyl (3S)-oxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-oxolane-3-carboxylate?
The canonical SMILES for ethyl (3S)-oxolane-3-carboxylate is CCOC(=O)[C@H]1CCOC1.
What is the InChIKey of ethyl (3S)-oxolane-3-carboxylate?
The InChIKey is XEQXCAOMSYMYRD-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O3/c1-2-10-7(8)6-3-4-9-5-6/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of ethyl (3S)-oxolane-3-carboxylate?
ethyl (3S)-oxolane-3-carboxylate has a molecular weight of 144.17 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-oxolane-3-carboxylate is sourced from PubChem (CID 51537066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).