tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

C17H24FNO5S — CID 118669616

IUPACtert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24FNO5S/c1-12-5-7-15(8-6-12)25(21,22)23-11-14-9-13(18)10-19(14)16(20)24-17(2,3)4/h5-8,13-14H,9-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyGMBNMLPPFZNYCQ-KGLIPLIRSA-N
MW373.45 g/mol
LogP3.05
Rot. Bonds4

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

tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 118669616) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID118669616
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H24FNO5S/c1-12-5-7-15(8-6-12)25(21,22)23-11-14-9-13(18)10-19(14)16(20)24-17(2,3)4/h5-8,13-14H,9-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyGMBNMLPPFZNYCQ-KGLIPLIRSA-N
XLogP3.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (CID 118669616) is tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is GMBNMLPPFZNYCQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-12-5-7-15(8-6-12)25(21,22)23-11-14-9-13(18)10-19(14)16(20)24-17(2,3)4/h5-8,13-14H,9-11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118669616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).