[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate

C16H26N2O6 — CID 139320769

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

About [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate

[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate (PubChem CID 139320769) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate.

Molecular Properties

Compound Name[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate
PubChem CID139320769
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate
SMILESCC(C)C(=O)NC(C)C(=O)OCOC(=O)N(C)C1CCCCC1=O
InChIInChI=1S/C16H26N2O6/c1-10(2)14(20)17-11(3)15(21)23-9-24-16(22)18(4)12-7-5-6-8-13(12)19/h10-12H,5-9H2,1-4H3,(H,17,20)
InChIKeyYEPOUROOHITNSI-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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Related Compounds

[Methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 139320474
[2-Methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 139320653
1-[Methyl-(2-oxocyclohexyl)carbamoyl]oxyethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 139320761
[Methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 154990181
[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 156048024
1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 156048025
[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxymethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 156048244
[2-methyl-1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxypropyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 156048280
1-[methyl-[(1R)-2-oxocyclohexyl]carbamoyl]oxyethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 156048325
[methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 167271003
Acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate
CID 23522132
[2-Methyl-1-[methyl-(2-oxocyclohexyl)carbamoyl]oxypropyl] 2-acetamidoacetate
CID 139320547

Frequently Asked Questions

What is the IUPAC name of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate?
The IUPAC name of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate (CID 139320769) is [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate.
What is the SMILES notation for [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate?
The canonical SMILES for [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate is CC(C)C(=O)NC(C)C(=O)OCOC(=O)N(C)C1CCCCC1=O.
What is the InChIKey of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate?
The InChIKey is YEPOUROOHITNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-10(2)14(20)17-11(3)15(21)23-9-24-16(22)18(4)12-7-5-6-8-13(12)19/h10-12H,5-9H2,1-4H3,(H,17,20).
What are the key properties of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate?
[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate 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 [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 2-(2-methylpropanoylamino)propanoate is sourced from PubChem (CID 139320769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).