[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate

C12H23NO6S — CID 138696976

IUPAC[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@H]1CC[C@H](OS(C)(=O)=O)CO1
InChIInChI=1S/C12H23NO6S/c1-12(2,3)18-11(14)13-7-9-5-6-10(8-17-9)19-20(4,15)16/h9-10H,5-8H2,1-4H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyFFVUWDYEJNDUJP-ZJUUUORDSA-N
MW309.38 g/mol
LogP1.03
Rot. Bonds4

About [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate

[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate (PubChem CID 138696976) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate
PubChem CID138696976
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@H]1CC[C@H](OS(C)(=O)=O)CO1
InChIInChI=1S/C12H23NO6S/c1-12(2,3)18-11(14)13-7-9-5-6-10(8-17-9)19-20(4,15)16/h9-10H,5-8H2,1-4H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyFFVUWDYEJNDUJP-ZJUUUORDSA-N
XLogP1.03
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
CID 87670836
tert-butyl N-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 21029270
tert-butyl N-[[(2S,5S)-5-methylmorpholin-2-yl]methyl]carbamate
CID 130681607
(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 96837502
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate
CID 165468135
tert-butyl N-[[(2R,5R)-5-(dihydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 167111332
[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
CID 59414569
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[(3R,6S)-6-[(2-hydroxyethylsulfonylamino)methyl]oxan-3-yl]carbamate
CID 164580612
tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate
CID 162042345
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate?
The IUPAC name of [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate (CID 138696976) is [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate?
The canonical SMILES for [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate is CC(C)(C)OC(=O)NC[C@H]1CC[C@H](OS(C)(=O)=O)CO1.
What is the InChIKey of [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate?
The InChIKey is FFVUWDYEJNDUJP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-12(2,3)18-11(14)13-7-9-5-6-10(8-17-9)19-20(4,15)16/h9-10H,5-8H2,1-4H3,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate?
[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate has a molecular weight of 309.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate is sourced from PubChem (CID 138696976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).