2-carbamoyl-1,4-dioxane-2-carboxylic acid

C6H9NO5 — CID 175257803

IUPAC2-carbamoyl-1,4-dioxane-2-carboxylic acid
SMILESNC(=O)C1(C(=O)O)COCCO1
InChIInChI=1S/C6H9NO5/c7-4(8)6(5(9)10)3-11-1-2-12-6/h1-3H2,(H2,7,8)(H,9,10)
InChIKeyWLODIYDPZVDTFO-UHFFFAOYSA-N
MW175.14 g/mol
LogP-1.66
Rot. Bonds2

About 2-carbamoyl-1,4-dioxane-2-carboxylic acid

2-carbamoyl-1,4-dioxane-2-carboxylic acid (PubChem CID 175257803) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 2-carbamoyl-1,4-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-carbamoyl-1,4-dioxane-2-carboxylic acid
PubChem CID175257803
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name2-carbamoyl-1,4-dioxane-2-carboxylic acid
SMILESNC(=O)C1(C(=O)O)COCCO1
InChIInChI=1S/C6H9NO5/c7-4(8)6(5(9)10)3-11-1-2-12-6/h1-3H2,(H2,7,8)(H,9,10)
InChIKeyWLODIYDPZVDTFO-UHFFFAOYSA-N
XLogP-1.66
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-diamino-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3-dicarboxylic acid
CID 19822395
oxirane;urea
CID 159502675
2-acetyloxy-1,4-dioxane-2-carboxylic acid
CID 175607974
oxolane-2,2-dicarboxylic acid;hydrochloride
CID 69015616
(3S)-3-aminooxolane-3-carboxamide
CID 96640573
3-fluorooxolane-3-carboxamide
CID 131131789
sodium;acetic acid;hydride;oxirane
CID 173167561
2,5-diamino-1,4-dioxane-2,5-dicarboxamide
CID 163541428
3-[2-(carboxymethyl)-1,4-dioxan-2-yl]propanoic acid
CID 138977839
3-propan-2-yloxolane-3-carboxamide
CID 170386865
1,4-dioxane;oxalic acid
CID 160983598
1,4-dioxane;propan-2-one
CID 22407776

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-1,4-dioxane-2-carboxylic acid?
The IUPAC name of 2-carbamoyl-1,4-dioxane-2-carboxylic acid (CID 175257803) is 2-carbamoyl-1,4-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-carbamoyl-1,4-dioxane-2-carboxylic acid?
The canonical SMILES for 2-carbamoyl-1,4-dioxane-2-carboxylic acid is NC(=O)C1(C(=O)O)COCCO1.
What is the InChIKey of 2-carbamoyl-1,4-dioxane-2-carboxylic acid?
The InChIKey is WLODIYDPZVDTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c7-4(8)6(5(9)10)3-11-1-2-12-6/h1-3H2,(H2,7,8)(H,9,10).
What are the key properties of 2-carbamoyl-1,4-dioxane-2-carboxylic acid?
2-carbamoyl-1,4-dioxane-2-carboxylic acid has a molecular weight of 175.14 g/mol, XLogP of -1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-1,4-dioxane-2-carboxylic acid is sourced from PubChem (CID 175257803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).