tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate

C19H27NO6S — CID 86595721

IUPACtert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO6S/c1-13-8-10-15(11-9-13)27(23,24)26-14(2)17(21)20-12-6-7-16(20)18(22)25-19(3,4)5/h8-11,14,16H,6-7,12H2,1-5H3/t14-,16+/m1/s1
InChIKeyOVIJDEGEPYFHSY-ZBFHGGJFSA-N
MW397.49 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate (PubChem CID 86595721) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate
PubChem CID86595721
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Nametert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO6S/c1-13-8-10-15(11-9-13)27(23,24)26-14(2)17(21)20-12-6-7-16(20)18(22)25-19(3,4)5/h8-11,14,16H,6-7,12H2,1-5H3/t14-,16+/m1/s1
InChIKeyOVIJDEGEPYFHSY-ZBFHGGJFSA-N
XLogP2.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.42
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)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate (CID 86595721) is tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)O[C@H](C)C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is OVIJDEGEPYFHSY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-13-8-10-15(11-9-13)27(23,24)26-14(2)17(21)20-12-6-7-16(20)18(22)25-19(3,4)5/h8-11,14,16H,6-7,12H2,1-5H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86595721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).