ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate

C13H23NO7S — CID 134303828

IUPACethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C13H23NO7S/c1-6-19-10(15)13(14-11(16)20-12(2,3)4)7-9(8-13)21-22(5,17)18/h9H,6-8H2,1-5H3,(H,14,16)
InChIKeyQJTZGTZSLWFHPU-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.95
Rot. Bonds5

About ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate

ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate (PubChem CID 134303828) has the molecular formula C13H23NO7S and a molecular weight of 337.39 g/mol. Its IUPAC name is ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
PubChem CID134303828
Molecular FormulaC13H23NO7S
Molecular Weight337.39 g/mol
Exact Mass337.12
IUPAC Nameethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C13H23NO7S/c1-6-19-10(15)13(14-11(16)20-12(2,3)4)7-9(8-13)21-22(5,17)18/h9H,6-8H2,1-5H3,(H,14,16)
InChIKeyQJTZGTZSLWFHPU-UHFFFAOYSA-N
XLogP0.95
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-(Boc-amino)-3-[[(trifluoromethyl)sulfonyl]oxy]cyclobutanecarboxylate
CID 10833418
Methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonyloxycyclobutane-1-carboxylate
CID 58601836
Ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
CID 87088699
1-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylic acid
CID 87088722
Methyl 1-(butoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
CID 89365981
ethyl (2R)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfonyloxy)butanoate
CID 89843334
Ethyl 1-(1-fluorobutoxycarbonylamino)-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
CID 117605071
Sodium 3-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutan-1-olate
CID 134858017
1-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfonyloxy)cyclobutane-1-carboxylate
CID 153949256
Ethyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 67963405
Methyl 3-butoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 71228217
Methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 135349998

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate (CID 134303828) is ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate is CCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(C)(=O)=O)C1.
What is the InChIKey of ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate?
The InChIKey is QJTZGTZSLWFHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO7S/c1-6-19-10(15)13(14-11(16)20-12(2,3)4)7-9(8-13)21-22(5,17)18/h9H,6-8H2,1-5H3,(H,14,16).
What are the key properties of ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate?
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate is sourced from PubChem (CID 134303828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).