[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate

C13H20N2O5S — CID 118905606

IUPAC[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(COS(C)(=O)=O)nc1
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15(4)11-7-6-10(14-8-11)9-19-21(5,17)18/h6-8H,9H2,1-5H3
InChIKeyDLCZWYRRDXGNBK-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.93
Rot. Bonds4

About [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate

[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate (PubChem CID 118905606) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate
PubChem CID118905606
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(COS(C)(=O)=O)nc1
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15(4)11-7-6-10(14-8-11)9-19-21(5,17)18/h6-8H,9H2,1-5H3
InChIKeyDLCZWYRRDXGNBK-UHFFFAOYSA-N
XLogP1.93
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-(hydroxymethyl)pyridin-3-yl]carbamate
CID 40151875
Tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridin-3-yl]methyl]piperazine-1-carboxylate
CID 138472214
[2-Chloro-1-[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethyl] methanesulfonate
CID 169187818
tert-Butyl (2-(hydroxymethyl)pyridin-3-yl)carbamate
CID 17750194
Tert-butyl 4-((methylsulfonyloxy)(pyridin-2-yl)methyl)piperidine-1-carboxylate
CID 18539171
[3-Chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl methanesulfonate
CID 22485164
[(1S)-1-(5-isocyano-2-pyridinyl)ethyl] methanesulfonate
CID 57662556
(4S)-4-hexyl-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1,3-oxazolidin-2-one;yttrium
CID 57899028
(5-Isocyano-2-pyridinyl)methyl methanesulfonate
CID 59261680
tert-butyl N-[6-(aminooxymethyl)-3-pyridinyl]carbamate
CID 59478200
tert-butyl(2S)-2-[(1R)-[(methylsulfonyl)oxy](pyridin-2-yl)methyl]morpholine-4-carboxylate
CID 60051024
[5-(Butylsulfonylamino)-2-pyridinyl]methyl acetate
CID 67866029

Frequently Asked Questions

What is the IUPAC name of [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate?
The IUPAC name of [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate (CID 118905606) is [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate is CN(C(=O)OC(C)(C)C)c1ccc(COS(C)(=O)=O)nc1.
What is the InChIKey of [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate?
The InChIKey is DLCZWYRRDXGNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15(4)11-7-6-10(14-8-11)9-19-21(5,17)18/h6-8H,9H2,1-5H3.
What are the key properties of [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate?
[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate has a molecular weight of 316.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 118905606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).