tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

C21H24FNO4S — CID 54411293

IUPACtert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C21H24FNO4S/c1-21(2,3)27-20(24)17-13-18(28(25,26)14-9-5-4-6-10-14)19(23-17)15-11-7-8-12-16(15)22/h4-12,17-19,23H,13H2,1-3H3/t17-,18?,19?/m0/s1
InChIKeyVUIIWFABTWRDHU-VIQWUECVSA-N
MW405.49 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 54411293) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
PubChem CID54411293
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Nametert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C21H24FNO4S/c1-21(2,3)27-20(24)17-13-18(28(25,26)14-9-5-4-6-10-14)19(23-17)15-11-7-8-12-16(15)22/h4-12,17-19,23H,13H2,1-3H3/t17-,18?,19?/m0/s1
InChIKeyVUIIWFABTWRDHU-VIQWUECVSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-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)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (CID 54411293) is tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1.
What is the InChIKey of tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is VUIIWFABTWRDHU-VIQWUECVSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-21(2,3)27-20(24)17-13-18(28(25,26)14-9-5-4-6-10-14)19(23-17)15-11-7-8-12-16(15)22/h4-12,17-19,23H,13H2,1-3H3/t17-,18?,19?/m0/s1.
What are the key properties of tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 54411293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).