tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate

C14H21NO5S — CID 154092638

IUPACtert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(CN)OS(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO5S/c1-14(2,3)19-13(16)11-7-5-10(6-8-11)12(9-15)20-21(4,17)18/h5-8,12H,9,15H2,1-4H3
InChIKeyDWDZFRQQPPWMCW-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.62
Rot. Bonds5

About tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate

tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate (PubChem CID 154092638) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate
PubChem CID154092638
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Nametert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(CN)OS(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO5S/c1-14(2,3)19-13(16)11-7-5-10(6-8-11)12(9-15)20-21(4,17)18/h5-8,12H,9,15H2,1-4H3
InChIKeyDWDZFRQQPPWMCW-UHFFFAOYSA-N
XLogP1.62
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.62
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

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate
CID 141461802
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate
CID 141461850
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate?
The IUPAC name of tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate (CID 154092638) is tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate.
What is the SMILES notation for tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate?
The canonical SMILES for tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate is CC(C)(C)OC(=O)c1ccc(C(CN)OS(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate?
The InChIKey is DWDZFRQQPPWMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-14(2,3)19-13(16)11-7-5-10(6-8-11)12(9-15)20-21(4,17)18/h5-8,12H,9,15H2,1-4H3.
What are the key properties of tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate?
tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate has a molecular weight of 315.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate is sourced from PubChem (CID 154092638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).