4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid

C12H20N2O6 — CID 66266117

IUPAC4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)NCC1COCCO1)C1COCC1C(=O)O
InChIInChI=1S/C12H20N2O6/c1-14(10-7-19-6-9(10)11(15)16)12(17)13-4-8-5-18-2-3-20-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyLPHALDGWCAOSPM-UHFFFAOYSA-N
MW288.30 g/mol
LogP-0.86
Rot. Bonds4

About 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid

4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid (PubChem CID 66266117) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
PubChem CID66266117
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
SMILESCN(C(=O)NCC1COCCO1)C1COCC1C(=O)O
InChIInChI=1S/C12H20N2O6/c1-14(10-7-19-6-9(10)11(15)16)12(17)13-4-8-5-18-2-3-20-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyLPHALDGWCAOSPM-UHFFFAOYSA-N
XLogP-0.86
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl-[(4-methylcyclohexyl)methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66265543
4-[2,2-dimethylpropylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66266712
4-[2-bicyclo[2.2.1]heptanylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66267125
4-[2-(carbamoylamino)ethylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 83113561
4-[methyl-[(1-methylcyclopentyl)methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66267710
4-[methyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66265349
4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 115356702
4-[2-(2-methoxyethoxy)ethylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66265735
4-[3-cyclopentylpropylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
CID 106005375
4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66265943
4-[cyclobutylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66266130
4-[cyclopentylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66265694

Frequently Asked Questions

What is the IUPAC name of 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid (CID 66266117) is 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid is CN(C(=O)NCC1COCCO1)C1COCC1C(=O)O.
What is the InChIKey of 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid?
The InChIKey is LPHALDGWCAOSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-14(10-7-19-6-9(10)11(15)16)12(17)13-4-8-5-18-2-3-20-8/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid?
4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-dioxan-2-ylmethylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66266117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).