2-O-carbamoyl 1-O-cyclohexyl oxalate

C9H13NO5 — CID 174410162

IUPAC2-O-carbamoyl 1-O-cyclohexyl oxalate
SMILESNC(=O)OC(=O)C(=O)OC1CCCCC1
InChIInChI=1S/C9H13NO5/c10-9(13)15-8(12)7(11)14-6-4-2-1-3-5-6/h6H,1-5H2,(H2,10,13)
InChIKeyIUOYIQFFLLOGGV-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.48
Rot. Bonds1

About 2-O-carbamoyl 1-O-cyclohexyl oxalate

2-O-carbamoyl 1-O-cyclohexyl oxalate (PubChem CID 174410162) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 2-O-carbamoyl 1-O-cyclohexyl oxalate.

Molecular Properties

Compound Name2-O-carbamoyl 1-O-cyclohexyl oxalate
PubChem CID174410162
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name2-O-carbamoyl 1-O-cyclohexyl oxalate
SMILESNC(=O)OC(=O)C(=O)OC1CCCCC1
InChIInChI=1S/C9H13NO5/c10-9(13)15-8(12)7(11)14-6-4-2-1-3-5-6/h6H,1-5H2,(H2,10,13)
InChIKeyIUOYIQFFLLOGGV-UHFFFAOYSA-N
XLogP0.48
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281
cyclohexyl carbamate;cyclohexylcarbamic acid
CID 161239099
cyclododecyl 2-methylidenebutanoate
CID 57244431
dicyclononyl carbonate
CID 139618210
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cycloheptyl hydrogen carbonate
CID 23179405
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
cyclohexyl 2-hydroxybut-2-enoate
CID 141455466
carbamothioic S-acid;O-cyclohexyl carbamothioate
CID 174527740
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691

Frequently Asked Questions

What is the IUPAC name of 2-O-carbamoyl 1-O-cyclohexyl oxalate?
The IUPAC name of 2-O-carbamoyl 1-O-cyclohexyl oxalate (CID 174410162) is 2-O-carbamoyl 1-O-cyclohexyl oxalate.
What is the SMILES notation for 2-O-carbamoyl 1-O-cyclohexyl oxalate?
The canonical SMILES for 2-O-carbamoyl 1-O-cyclohexyl oxalate is NC(=O)OC(=O)C(=O)OC1CCCCC1.
What is the InChIKey of 2-O-carbamoyl 1-O-cyclohexyl oxalate?
The InChIKey is IUOYIQFFLLOGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c10-9(13)15-8(12)7(11)14-6-4-2-1-3-5-6/h6H,1-5H2,(H2,10,13).
What are the key properties of 2-O-carbamoyl 1-O-cyclohexyl oxalate?
2-O-carbamoyl 1-O-cyclohexyl oxalate has a molecular weight of 215.20 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-carbamoyl 1-O-cyclohexyl oxalate is sourced from PubChem (CID 174410162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).