tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C17H25NO6S — CID 11773132

IUPACtert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H25NO6S/c1-12-5-7-15(8-6-12)25(21,22)24-14-9-13(11-19)18(10-14)16(20)23-17(2,3)4/h5-8,13-14,19H,9-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyXMVVUOFZBXEJNB-UONOGXRCSA-N
MW371.46 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 11773132) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID11773132
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H25NO6S/c1-12-5-7-15(8-6-12)25(21,22)24-14-9-13(11-19)18(10-14)16(20)23-17(2,3)4/h5-8,13-14,19H,9-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyXMVVUOFZBXEJNB-UONOGXRCSA-N
XLogP2.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 11773132) is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is XMVVUOFZBXEJNB-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-12-5-7-15(8-6-12)25(21,22)24-14-9-13(11-19)18(10-14)16(20)23-17(2,3)4/h5-8,13-14,19H,9-11H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11773132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).