3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid

C12H21NO4 — CID 55055172

IUPAC3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid
SMILESCC1(C)COCCN1CC1(C(=O)O)CCOC1
InChIInChI=1S/C12H21NO4/c1-11(2)8-17-6-4-13(11)7-12(10(14)15)3-5-16-9-12/h3-9H2,1-2H3,(H,14,15)
InChIKeyXYIBULTWQLIECJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.59
Rot. Bonds3

About 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid

3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid (PubChem CID 55055172) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid
PubChem CID55055172
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid
SMILESCC1(C)COCCN1CC1(C(=O)O)CCOC1
InChIInChI=1S/C12H21NO4/c1-11(2)8-17-6-4-13(11)7-12(10(14)15)3-5-16-9-12/h3-9H2,1-2H3,(H,14,15)
InChIKeyXYIBULTWQLIECJ-UHFFFAOYSA-N
XLogP0.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid (CID 55055172) is 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid is CC1(C)COCCN1CC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid?
The InChIKey is XYIBULTWQLIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2)8-17-6-4-13(11)7-12(10(14)15)3-5-16-9-12/h3-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid?
3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylmorpholin-4-yl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 55055172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).