[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate

C14H21NO5S — CID 175577390

IUPAC[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCCc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-14(2,3)19-13(16)15-10-9-11-7-5-6-8-12(11)20-21(4,17)18/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyWYIXUJIBBCJZNI-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.09
Rot. Bonds5

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

[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate (PubChem CID 175577390) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
PubChem CID175577390
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCCc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C14H21NO5S/c1-14(2,3)19-13(16)15-10-9-11-7-5-6-8-12(11)20-21(4,17)18/h5-8H,9-10H2,1-4H3,(H,15,16)
InChIKeyWYIXUJIBBCJZNI-UHFFFAOYSA-N
XLogP2.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.09
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-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate
CID 88708329
methyl N-[2-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamate
CID 110477722
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate
CID 87298004
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate
CID 134451823
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
methyl 2-(2-methylsulfonyloxyphenyl)acetate
CID 140986015
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 39869621
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864
tert-butyl N-[2-(1,2,3,4,5-benzopentathiepin-6-yl)ethyl]carbamate
CID 10091137

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate?
The IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate (CID 175577390) is [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate is CC(C)(C)OC(=O)NCCc1ccccc1OS(C)(=O)=O.
What is the InChIKey of [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate?
The InChIKey is WYIXUJIBBCJZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(2,3)19-13(16)15-10-9-11-7-5-6-8-12(11)20-21(4,17)18/h5-8H,9-10H2,1-4H3,(H,15,16).
What are the key properties of [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate?
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate is sourced from PubChem (CID 175577390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).