methyl 4-oxamoylcyclohexane-1-carboxylate

C10H15NO4 — CID 173390857

IUPACmethyl 4-oxamoylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)C(N)=O)CC1
InChIInChI=1S/C10H15NO4/c1-15-10(14)7-4-2-6(3-5-7)8(12)9(11)13/h6-7H,2-5H2,1H3,(H2,11,13)
InChIKeyGWBZECDCMRWINB-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.02
Rot. Bonds3

About methyl 4-oxamoylcyclohexane-1-carboxylate

methyl 4-oxamoylcyclohexane-1-carboxylate (PubChem CID 173390857) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl 4-oxamoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxamoylcyclohexane-1-carboxylate
PubChem CID173390857
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl 4-oxamoylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)C(N)=O)CC1
InChIInChI=1S/C10H15NO4/c1-15-10(14)7-4-2-6(3-5-7)8(12)9(11)13/h6-7H,2-5H2,1H3,(H2,11,13)
InChIKeyGWBZECDCMRWINB-UHFFFAOYSA-N
XLogP0.02
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-(carbamoylamino)cyclohexane-1-carboxylate
CID 47585856
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
methyl cyclobutanecarboxylate;hydrate
CID 175300594
ethane;methyl cyclohexanecarboxylate
CID 90871014
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 20682493
methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 54244189
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 175944864
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxamoylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-oxamoylcyclohexane-1-carboxylate (CID 173390857) is methyl 4-oxamoylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-oxamoylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-oxamoylcyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)C(N)=O)CC1.
What is the InChIKey of methyl 4-oxamoylcyclohexane-1-carboxylate?
The InChIKey is GWBZECDCMRWINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-15-10(14)7-4-2-6(3-5-7)8(12)9(11)13/h6-7H,2-5H2,1H3,(H2,11,13).
What are the key properties of methyl 4-oxamoylcyclohexane-1-carboxylate?
methyl 4-oxamoylcyclohexane-1-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxamoylcyclohexane-1-carboxylate is sourced from PubChem (CID 173390857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).