4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid

C11H21NO5 — CID 66235422

IUPAC4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid
SMILESCCOCC(O)CN(C)C1COCC1C(=O)O
InChIInChI=1S/C11H21NO5/c1-3-16-5-8(13)4-12(2)10-7-17-6-9(10)11(14)15/h8-10,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyRDQSPHNCGTYJKY-UHFFFAOYSA-N
MW247.29 g/mol
LogP-0.58
Rot. Bonds7

About 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid

4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 66235422) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID66235422
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid
SMILESCCOCC(O)CN(C)C1COCC1C(=O)O
InChIInChI=1S/C11H21NO5/c1-3-16-5-8(13)4-12(2)10-7-17-6-9(10)11(14)15/h8-10,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyRDQSPHNCGTYJKY-UHFFFAOYSA-N
XLogP-0.58
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid (CID 66235422) is 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid is CCOCC(O)CN(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is RDQSPHNCGTYJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-3-16-5-8(13)4-12(2)10-7-17-6-9(10)11(14)15/h8-10,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid?
4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of -0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-2-hydroxypropyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).