tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate

C16H23NO5S — CID 174377024

IUPACtert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
SMILES[H]/N=C(/C[C@@H](C)OS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5S/c1-11-6-8-13(9-7-11)23(19,20)22-12(2)10-14(17)15(18)21-16(3,4)5/h6-9,12,17H,10H2,1-5H3/b17-14-/t12-/m1/s1
InChIKeyIMEGEBYWIKMMIB-OFWFEXPASA-N
MW341.43 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate

tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate (PubChem CID 174377024) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
PubChem CID174377024
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Nametert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
SMILES[H]/N=C(/C[C@@H](C)OS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5S/c1-11-6-8-13(9-7-11)23(19,20)22-12(2)10-14(17)15(18)21-16(3,4)5/h6-9,12,17H,10H2,1-5H3/b17-14-/t12-/m1/s1
InChIKeyIMEGEBYWIKMMIB-OFWFEXPASA-N
XLogP2.84
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate
CID 143791774
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
CID 173064331
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate?
The IUPAC name of tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate (CID 174377024) is tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate.
What is the SMILES notation for tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate?
The canonical SMILES for tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate is [H]/N=C(/C[C@@H](C)OS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate?
The InChIKey is IMEGEBYWIKMMIB-OFWFEXPASA-N. The full InChI is InChI=1S/C16H23NO5S/c1-11-6-8-13(9-7-11)23(19,20)22-12(2)10-14(17)15(18)21-16(3,4)5/h6-9,12,17H,10H2,1-5H3/b17-14-/t12-/m1/s1.
What are the key properties of tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate?
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate has a molecular weight of 341.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate is sourced from PubChem (CID 174377024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).