[ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate

C14H17NO6 — CID 101046987

IUPAC[ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate
SMILESCCOC(=O)ON(C(=O)OCC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO6/c1-4-19-13(17)15(21-14(18)20-5-2)12(16)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
InChIKeySTUJIKMVVHBAEM-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.68
Rot. Bonds3

About [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate

[ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate (PubChem CID 101046987) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate.

Molecular Properties

Compound Name[ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate
PubChem CID101046987
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name[ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate
SMILESCCOC(=O)ON(C(=O)OCC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO6/c1-4-19-13(17)15(21-14(18)20-5-2)12(16)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
InChIKeySTUJIKMVVHBAEM-UHFFFAOYSA-N
XLogP2.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate?
The IUPAC name of [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate (CID 101046987) is [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate.
What is the SMILES notation for [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate?
The canonical SMILES for [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate is CCOC(=O)ON(C(=O)OCC)C(=O)c1ccc(C)cc1.
What is the InChIKey of [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate?
The InChIKey is STUJIKMVVHBAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-4-19-13(17)15(21-14(18)20-5-2)12(16)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3.
What are the key properties of [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate?
[ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate has a molecular weight of 295.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxycarbonyl-(4-methylbenzoyl)amino] ethyl carbonate is sourced from PubChem (CID 101046987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).