[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate

C13H19NO5S — CID 25147172

IUPAC[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
SMILESCc1cc(OS(C)(=O)=O)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO5S/c1-9-8-10(19-20(5,16)17)6-7-11(9)14-12(15)18-13(2,3)4/h6-8H,1-5H3,(H,14,15)
InChIKeyFXRUEFUWWYYLKA-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.68
Rot. Bonds3

About [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate

[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate (PubChem CID 25147172) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
PubChem CID25147172
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
SMILESCc1cc(OS(C)(=O)=O)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO5S/c1-9-8-10(19-20(5,16)17)6-7-11(9)14-12(15)18-13(2,3)4/h6-8H,1-5H3,(H,14,15)
InChIKeyFXRUEFUWWYYLKA-UHFFFAOYSA-N
XLogP2.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 90159633
tert-butyl N-[4-[(2,3-diamino-4-pyridinyl)oxy]-2-methylphenyl]carbamate
CID 155586465
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate
CID 22981316
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate?
The IUPAC name of [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate (CID 25147172) is [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate.
What is the SMILES notation for [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate?
The canonical SMILES for [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate is Cc1cc(OS(C)(=O)=O)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate?
The InChIKey is FXRUEFUWWYYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9-8-10(19-20(5,16)17)6-7-11(9)14-12(15)18-13(2,3)4/h6-8H,1-5H3,(H,14,15).
What are the key properties of [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate?
[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate has a molecular weight of 301.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate is sourced from PubChem (CID 25147172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).