tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate

C15H19ClFNO2S — CID 67496098

IUPACtert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Sc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO2S/c1-15(2,3)20-14(19)18-7-6-11(9-18)21-13-5-4-10(17)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyFHQTYKFTJMZSDF-NSHDSACASA-N
MW331.84 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate (PubChem CID 67496098) has the molecular formula C15H19ClFNO2S and a molecular weight of 331.84 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
PubChem CID67496098
Molecular FormulaC15H19ClFNO2S
Molecular Weight331.84 g/mol
Exact Mass331.08
IUPAC Nametert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Sc2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO2S/c1-15(2,3)20-14(19)18-7-6-11(9-18)21-13-5-4-10(17)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyFHQTYKFTJMZSDF-NSHDSACASA-N
XLogP4.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-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 (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate (CID 67496098) is tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Sc2ccc(F)cc2Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The InChIKey is FHQTYKFTJMZSDF-NSHDSACASA-N. The full InChI is InChI=1S/C15H19ClFNO2S/c1-15(2,3)20-14(19)18-7-6-11(9-18)21-13-5-4-10(17)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate has a molecular weight of 331.84 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67496098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).