tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate

C17H23NO6S — CID 11014095

IUPACtert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCC(=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO6S/c1-12-5-8-14(9-6-12)25(21,22)23-11-13-7-10-15(19)18(13)16(20)24-17(2,3)4/h5-6,8-9,13H,7,10-11H2,1-4H3/t13-/m0/s1
InChIKeyXNWSBCQIYNTDBK-ZDUSSCGKSA-N
MW369.44 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 11014095) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID11014095
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Nametert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCC(=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO6S/c1-12-5-8-14(9-6-12)25(21,22)23-11-13-7-10-15(19)18(13)16(20)24-17(2,3)4/h5-6,8-9,13H,7,10-11H2,1-4H3/t13-/m0/s1
InChIKeyXNWSBCQIYNTDBK-ZDUSSCGKSA-N
XLogP2.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
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)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate (CID 11014095) is tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2CCC(=O)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is XNWSBCQIYNTDBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-12-5-8-14(9-6-12)25(21,22)23-11-13-7-10-15(19)18(13)16(20)24-17(2,3)4/h5-6,8-9,13H,7,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 11014095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).