1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate

C16H26N2O6 — CID 139320626

IUPAC1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate
SMILESCC(=O)NCCCC(=O)OC(C)OC(=O)N(C)C1CCCCC1=O
InChIInChI=1S/C16H26N2O6/c1-11(19)17-10-6-9-15(21)23-12(2)24-16(22)18(3)13-7-4-5-8-14(13)20/h12-13H,4-10H2,1-3H3,(H,17,19)
InChIKeyKFFVJXKBOITPEA-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.37
Rot. Bonds7

About 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate

1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate (PubChem CID 139320626) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate.

Molecular Properties

Compound Name1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate
PubChem CID139320626
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate
SMILESCC(=O)NCCCC(=O)OC(C)OC(=O)N(C)C1CCCCC1=O
InChIInChI=1S/C16H26N2O6/c1-11(19)17-10-6-9-15(21)23-12(2)24-16(22)18(3)13-7-4-5-8-14(13)20/h12-13H,4-10H2,1-3H3,(H,17,19)
InChIKeyKFFVJXKBOITPEA-UHFFFAOYSA-N
XLogP1.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate?
The IUPAC name of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate (CID 139320626) is 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate.
What is the SMILES notation for 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate?
The canonical SMILES for 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate is CC(=O)NCCCC(=O)OC(C)OC(=O)N(C)C1CCCCC1=O.
What is the InChIKey of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate?
The InChIKey is KFFVJXKBOITPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-11(19)17-10-6-9-15(21)23-12(2)24-16(22)18(3)13-7-4-5-8-14(13)20/h12-13H,4-10H2,1-3H3,(H,17,19).
What are the key properties of 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate?
1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate has a molecular weight of 342.39 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 4-acetamidobutanoate is sourced from PubChem (CID 139320626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).