(1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate

C15H23NO3S — CID 19819792

IUPAC(1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(C)(C)C)C2)cc1
InChIInChI=1S/C15H23NO3S/c1-12-5-7-14(8-6-12)20(17,18)19-13-9-10-16(11-13)15(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyXYYWKQSTVGFGTN-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.57
Rot. Bonds3

About (1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate

(1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate (PubChem CID 19819792) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate
PubChem CID19819792
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(C)(C)C)C2)cc1
InChIInChI=1S/C15H23NO3S/c1-12-5-7-14(8-6-12)20(17,18)19-13-9-10-16(11-13)15(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeyXYYWKQSTVGFGTN-UHFFFAOYSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate (CID 19819792) is (1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCN(C(C)(C)C)C2)cc1.
What is the InChIKey of (1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate?
The InChIKey is XYYWKQSTVGFGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-12-5-7-14(8-6-12)20(17,18)19-13-9-10-16(11-13)15(2,3)4/h5-8,13H,9-11H2,1-4H3.
What are the key properties of (1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate?
(1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate has a molecular weight of 297.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrrolidin-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 19819792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).