[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate

C13H23NO6S — CID 164902219

IUPAC[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCC12CC(COS(C)(=O)=O)(CO1)C2
InChIInChI=1S/C13H23NO6S/c1-11(2,3)20-10(15)14-7-13-5-12(6-13,8-18-13)9-19-21(4,16)17/h5-9H2,1-4H3,(H,14,15)
InChIKeyDXUUUFAMYIINOV-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.04
Rot. Bonds5

About [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate

[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate (PubChem CID 164902219) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate
PubChem CID164902219
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)NCC12CC(COS(C)(=O)=O)(CO1)C2
InChIInChI=1S/C13H23NO6S/c1-11(2,3)20-10(15)14-7-13-5-12(6-13,8-18-13)9-19-21(4,16)17/h5-9H2,1-4H3,(H,14,15)
InChIKeyDXUUUFAMYIINOV-UHFFFAOYSA-N
XLogP1.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate with MolForge

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Related Compounds

tert-butyl N-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamate
CID 155957698
[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate
CID 86661783
tert-butyl N-[[3-(2-oxopropyl)oxetan-3-yl]methyl]carbamate
CID 90325385
tert-butyl N-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)oxymethyl]-1-bicyclo[2.2.1]heptanyl]carbamate
CID 163818123
2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 89421745
tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate
CID 134988529
tert-butyl N-[(3-ethynyloxetan-3-yl)methyl]carbamate
CID 53415225
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
CID 170907920
[3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
CID 163576586
[5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate
CID 87213628
tert-butyl N-[[5-(aminomethyl)-1-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 125461960
tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate
CID 118874546

Frequently Asked Questions

What is the IUPAC name of [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate?
The IUPAC name of [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate (CID 164902219) is [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate?
The canonical SMILES for [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate is CC(C)(C)OC(=O)NCC12CC(COS(C)(=O)=O)(CO1)C2.
What is the InChIKey of [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate?
The InChIKey is DXUUUFAMYIINOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-11(2,3)20-10(15)14-7-13-5-12(6-13,8-18-13)9-19-21(4,16)17/h5-9H2,1-4H3,(H,14,15).
What are the key properties of [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate?
[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate has a molecular weight of 321.40 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 164902219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).