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

C12H21NO7S — CID 135349998

IUPACmethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C12H21NO7S/c1-11(2,3)19-10(15)13-12(9(14)18-4)6-8(7-12)20-21(5,16)17/h8H,6-7H2,1-5H3,(H,13,15)
InChIKeyKYZLSHMTPZPROJ-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.56
Rot. Bonds4

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

methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate (PubChem CID 135349998) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
PubChem CID135349998
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Namemethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C12H21NO7S/c1-11(2,3)19-10(15)13-12(9(14)18-4)6-8(7-12)20-21(5,16)17/h8H,6-7H2,1-5H3,(H,13,15)
InChIKeyKYZLSHMTPZPROJ-UHFFFAOYSA-N
XLogP0.56
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.56
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

ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 134303828
cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 124634842
methyl 3-hydroxy-1-(methylamino)cyclobutane-1-carboxylate;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 159981807
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936546
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
methyl 3-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 135396184
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate
CID 88870647
cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate
CID 44517098
9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936560
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-sulfanylpentyl)cyclobutane-1-carboxylate
CID 56975317

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate (CID 135349998) is methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CC(OS(C)(=O)=O)C1.
What is the InChIKey of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate?
The InChIKey is KYZLSHMTPZPROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO7S/c1-11(2,3)19-10(15)13-12(9(14)18-4)6-8(7-12)20-21(5,16)17/h8H,6-7H2,1-5H3,(H,13,15).
What are the key properties of methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate?
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate is sourced from PubChem (CID 135349998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).