4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid

C13H22N2O5 — CID 115292950

IUPAC4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid
SMILESCC1(C)COCCN1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22N2O5/c1-12(2)9-20-8-5-15(12)11(18)14-13(10(16)17)3-6-19-7-4-13/h3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZIAWVTHTRGAQDE-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.44
Rot. Bonds2

About 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid

4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid (PubChem CID 115292950) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid
PubChem CID115292950
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid
SMILESCC1(C)COCCN1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22N2O5/c1-12(2)9-20-8-5-15(12)11(18)14-13(10(16)17)3-6-19-7-4-13/h3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZIAWVTHTRGAQDE-UHFFFAOYSA-N
XLogP0.44
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2,2-Difluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 105919117
4-[[2,2-Difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 107481630
4-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 107481880
4-[[2,2-Difluoroethyl(methyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 113502864
4-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292909
4-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293056
4-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293058
4-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293059
4-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293060
4-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 115293195
4-[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293256
(2S,3S)-3-methyl-2-(morpholine-4-carbonylamino)pentanoic acid
CID 21339319

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid (CID 115292950) is 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid is CC1(C)COCCN1C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid?
The InChIKey is ZIAWVTHTRGAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-12(2)9-20-8-5-15(12)11(18)14-13(10(16)17)3-6-19-7-4-13/h3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid?
4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylmorpholine-4-carbonyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115292950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).