[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate

C13H19NO6S — CID 90159633

IUPAC[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
SMILESCOc1cc(NC(=O)OC(C)(C)C)cc(OS(C)(=O)=O)c1
InChIInChI=1S/C13H19NO6S/c1-13(2,3)19-12(15)14-9-6-10(18-4)8-11(7-9)20-21(5,16)17/h6-8H,1-5H3,(H,14,15)
InChIKeyCNMCPUFHYHIJJU-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.38
Rot. Bonds4

About [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate

[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate (PubChem CID 90159633) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
PubChem CID90159633
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
SMILESCOc1cc(NC(=O)OC(C)(C)C)cc(OS(C)(=O)=O)c1
InChIInChI=1S/C13H19NO6S/c1-13(2,3)19-12(15)14-9-6-10(18-4)8-11(7-9)20-21(5,16)17/h6-8H,1-5H3,(H,14,15)
InChIKeyCNMCPUFHYHIJJU-UHFFFAOYSA-N
XLogP2.38
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.38
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

methyl 3-[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 68843601
[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 25147172
tert-butyl N-[3-methoxy-5-(propoxymethyl)phenyl]carbamate
CID 175379574
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
N-(3,5-dimethoxyphenyl)acetamide
CID 702039
tert-butyl N-[3-methoxy-5-(oxan-2-ylmethoxy)phenyl]carbamate
CID 131738688
N-(3,5-dimethoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 104936417
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
3-chloro-N-(3,5-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 2764507
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate
CID 174776753
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-(2,3-difluoro-5-methoxyphenyl)carbamate
CID 67813213

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate?
The IUPAC name of [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate (CID 90159633) is [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate.
What is the SMILES notation for [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate?
The canonical SMILES for [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate is COc1cc(NC(=O)OC(C)(C)C)cc(OS(C)(=O)=O)c1.
What is the InChIKey of [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate?
The InChIKey is CNMCPUFHYHIJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-13(2,3)19-12(15)14-9-6-10(18-4)8-11(7-9)20-21(5,16)17/h6-8H,1-5H3,(H,14,15).
What are the key properties of [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate?
[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate has a molecular weight of 317.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate is sourced from PubChem (CID 90159633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).