[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate

C17H25NO5S — CID 126506598

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(NC(=O)OC(C)(C)C)CCC2)cc1
InChIInChI=1S/C17H25NO5S/c1-13-6-8-14(9-7-13)24(20,21)22-12-17(10-5-11-17)18-15(19)23-16(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyDTYIQSVYDYFTJF-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.15
Rot. Bonds5

About [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate

[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate (PubChem CID 126506598) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate
PubChem CID126506598
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(NC(=O)OC(C)(C)C)CCC2)cc1
InChIInChI=1S/C17H25NO5S/c1-13-6-8-14(9-7-13)24(20,21)22-12-17(10-5-11-17)18-15(19)23-16(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyDTYIQSVYDYFTJF-UHFFFAOYSA-N
XLogP3.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate (CID 126506598) is [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(NC(=O)OC(C)(C)C)CCC2)cc1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate?
The InChIKey is DTYIQSVYDYFTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-13-6-8-14(9-7-13)24(20,21)22-12-17(10-5-11-17)18-15(19)23-16(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,18,19).
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate?
[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate has a molecular weight of 355.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 126506598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).