methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate

C12H21NO8S — CID 88870647

IUPACmethyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)COC[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C12H21NO8S/c1-11(2,3)20-10(15)13-12(9(14)18-4)7-19-6-8(12)21-22(5,16)17/h8H,6-7H2,1-5H3,(H,13,15)/t8-,12+/m0/s1
InChIKeyHMZFOSNZGJYRGR-QPUJVOFHSA-N
MW339.37 g/mol
LogP-0.20
Rot. Bonds4

About methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate

methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate (PubChem CID 88870647) has the molecular formula C12H21NO8S and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate
PubChem CID88870647
Molecular FormulaC12H21NO8S
Molecular Weight339.37 g/mol
Exact Mass339.10
IUPAC Namemethyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)COC[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C12H21NO8S/c1-11(2,3)20-10(15)13-12(9(14)18-4)7-19-6-8(12)21-22(5,16)17/h8H,6-7H2,1-5H3,(H,13,15)/t8-,12+/m0/s1
InChIKeyHMZFOSNZGJYRGR-QPUJVOFHSA-N
XLogP-0.20
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate
CID 44517098
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 135349998
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid
CID 67995569
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate
CID 131123206
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid
CID 87578982
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)cyclopropane-1-carboxylate
CID 89165047
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 158428152
methyl 2-[bromo(tritio)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10892268
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 134303828

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate?
The IUPAC name of methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate (CID 88870647) is methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate is COC(=O)[C@@]1(NC(=O)OC(C)(C)C)COC[C@@H]1OS(C)(=O)=O.
What is the InChIKey of methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate?
The InChIKey is HMZFOSNZGJYRGR-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H21NO8S/c1-11(2,3)20-10(15)13-12(9(14)18-4)7-19-6-8(12)21-22(5,16)17/h8H,6-7H2,1-5H3,(H,13,15)/t8-,12+/m0/s1.
What are the key properties of methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate?
methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate has a molecular weight of 339.37 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate is sourced from PubChem (CID 88870647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).