[2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate

C16H26N2O6 — CID 139320547

IUPAC[2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OC(OC(=O)N(C)C1CCCCC1=O)C(C)C
InChIInChI=1S/C16H26N2O6/c1-10(2)15(23-14(21)9-17-11(3)19)24-16(22)18(4)12-7-5-6-8-13(12)20/h10,12,15H,5-9H2,1-4H3,(H,17,19)
InChIKeySDJREQWWTPWICI-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.23
Rot. Bonds6

About [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate

[2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate (PubChem CID 139320547) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate.

Molecular Properties

Compound Name[2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate
PubChem CID139320547
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name[2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OC(OC(=O)N(C)C1CCCCC1=O)C(C)C
InChIInChI=1S/C16H26N2O6/c1-10(2)15(23-14(21)9-17-11(3)19)24-16(22)18(4)12-7-5-6-8-13(12)20/h10,12,15H,5-9H2,1-4H3,(H,17,19)
InChIKeySDJREQWWTPWICI-UHFFFAOYSA-N
XLogP1.23
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate?
The IUPAC name of [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate (CID 139320547) is [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate.
What is the SMILES notation for [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate?
The canonical SMILES for [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate is CC(=O)NCC(=O)OC(OC(=O)N(C)C1CCCCC1=O)C(C)C.
What is the InChIKey of [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate?
The InChIKey is SDJREQWWTPWICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-10(2)15(23-14(21)9-17-11(3)19)24-16(22)18(4)12-7-5-6-8-13(12)20/h10,12,15H,5-9H2,1-4H3,(H,17,19).
What are the key properties of [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate?
[2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate has a molecular weight of 342.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate is sourced from PubChem (CID 139320547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).