4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid

C11H19NO4 — CID 115291564

IUPAC4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
SMILESCC(C)(C)C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H19NO4/c1-10(2,3)8(13)12-11(9(14)15)4-6-16-7-5-11/h4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXPTDFKJMTVWEML-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.78
Rot. Bonds2

About 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid

4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid (PubChem CID 115291564) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
PubChem CID115291564
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
SMILESCC(C)(C)C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H19NO4/c1-10(2,3)8(13)12-11(9(14)15)4-6-16-7-5-11/h4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXPTDFKJMTVWEML-UHFFFAOYSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280398
3-[(2-amino-2-methylbutanoyl)amino]oxolane-3-carboxylic acid
CID 79812034
4-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
CID 115293279
N-[4-(chloromethyl)oxan-4-yl]-2,2-dimethylpropanamide
CID 106300401
4-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]oxane-4-carboxylic acid
CID 113470689
4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
CID 71222479
N-[3-(hydroxymethyl)oxolan-3-yl]-2,2-dimethylpropanamide
CID 130949339
4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291747
4-hydrazinyloxane-4-carboxylic acid
CID 154814519
4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293060
(3R)-3-(methylamino)oxolane-3-carboxylic acid
CID 95380076
4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid
CID 123801905

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid (CID 115291564) is 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid is CC(C)(C)C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid?
The InChIKey is XPTDFKJMTVWEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-10(2,3)8(13)12-11(9(14)15)4-6-16-7-5-11/h4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid?
4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 115291564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).