sodium oxetane-3-carboxylate

C4H5NaO3 — CID 177196661

IUPACsodium oxetane-3-carboxylate
SMILESO=C([O-])C1COC1.[Na+]
InChIInChI=1S/C4H6O3.Na/c5-4(6)3-1-7-2-3;/h3H,1-2H2,(H,5,6);/q;+1/p-1
InChIKeyGJFMQBOGKWYYCV-UHFFFAOYSA-M
MW124.07 g/mol
LogP-4.61
Rot. Bonds1

About sodium oxetane-3-carboxylate

sodium oxetane-3-carboxylate (PubChem CID 177196661) has the molecular formula C4H5NaO3 and a molecular weight of 124.07 g/mol. Its IUPAC name is sodium oxetane-3-carboxylate.

Molecular Properties

Compound Namesodium oxetane-3-carboxylate
PubChem CID177196661
Molecular FormulaC4H5NaO3
Molecular Weight124.07 g/mol
Exact Mass124.01
IUPAC Namesodium oxetane-3-carboxylate
SMILESO=C([O-])C1COC1.[Na+]
InChIInChI=1S/C4H6O3.Na/c5-4(6)3-1-7-2-3;/h3H,1-2H2,(H,5,6);/q;+1/p-1
InChIKeyGJFMQBOGKWYYCV-UHFFFAOYSA-M
XLogP-4.61
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.07
LogP ≤ 5-4.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium oxetane-3-carboxylate?
The IUPAC name of sodium oxetane-3-carboxylate (CID 177196661) is sodium oxetane-3-carboxylate.
What is the SMILES notation for sodium oxetane-3-carboxylate?
The canonical SMILES for sodium oxetane-3-carboxylate is O=C([O-])C1COC1.[Na+].
What is the InChIKey of sodium oxetane-3-carboxylate?
The InChIKey is GJFMQBOGKWYYCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O3.Na/c5-4(6)3-1-7-2-3;/h3H,1-2H2,(H,5,6);/q;+1/p-1.
What are the key properties of sodium oxetane-3-carboxylate?
sodium oxetane-3-carboxylate has a molecular weight of 124.07 g/mol, XLogP of -4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium oxetane-3-carboxylate is sourced from PubChem (CID 177196661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).