ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate

C13H20N2O6 — CID 142439088

IUPACethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C2C(=O)ONC2O)CCCCC1
InChIInChI=1S/C13H20N2O6/c1-2-20-12(19)13(6-4-3-5-7-13)14-9(16)8-10(17)15-21-11(8)18/h8,10,15,17H,2-7H2,1H3,(H,14,16)
InChIKeyXLZWCEZQBYJSNZ-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.64
Rot. Bonds4

About ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate

ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 142439088) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID142439088
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Nameethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C2C(=O)ONC2O)CCCCC1
InChIInChI=1S/C13H20N2O6/c1-2-20-12(19)13(6-4-3-5-7-13)14-9(16)8-10(17)15-21-11(8)18/h8,10,15,17H,2-7H2,1H3,(H,14,16)
InChIKeyXLZWCEZQBYJSNZ-UHFFFAOYSA-N
XLogP-0.64
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate (CID 142439088) is ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)C2C(=O)ONC2O)CCCCC1.
What is the InChIKey of ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is XLZWCEZQBYJSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-2-20-12(19)13(6-4-3-5-7-13)14-9(16)8-10(17)15-21-11(8)18/h8,10,15,17H,2-7H2,1H3,(H,14,16).
What are the key properties of ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate?
ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 300.31 g/mol, XLogP of -0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-hydroxy-5-oxo-1,2-oxazolidine-4-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 142439088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).