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

C14H21NO5S — CID 87119211

IUPAC[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
SMILESCc1cc(NC(=O)OC(C)(C)C)ccc1COS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-10-8-12(15-13(16)20-14(2,3)4)7-6-11(10)9-19-21(5,17)18/h6-8H,9H2,1-5H3,(H,15,16)
InChIKeyGLQLUPONZHMTFD-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.82
Rot. Bonds4

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

[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate (PubChem CID 87119211) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
PubChem CID87119211
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
SMILESCc1cc(NC(=O)OC(C)(C)C)ccc1COS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-10-8-12(15-13(16)20-14(2,3)4)7-6-11(10)9-19-21(5,17)18/h6-8H,9H2,1-5H3,(H,15,16)
InChIKeyGLQLUPONZHMTFD-UHFFFAOYSA-N
XLogP2.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.82
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

[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 22600111
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
CID 164562081
CID 164562081
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[3-methoxy-4-(2-oxobutyl)phenyl]carbamate
CID 174313293

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate?
The IUPAC name of [2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate (CID 87119211) is [2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate.
What is the SMILES notation for [2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate?
The canonical SMILES for [2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate is Cc1cc(NC(=O)OC(C)(C)C)ccc1COS(C)(=O)=O.
What is the InChIKey of [2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate?
The InChIKey is GLQLUPONZHMTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10-8-12(15-13(16)20-14(2,3)4)7-6-11(10)9-19-21(5,17)18/h6-8H,9H2,1-5H3,(H,15,16).
What are the key properties of [2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate?
[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate is sourced from PubChem (CID 87119211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).