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

C15H19ClFNO4S — CID 67496058

IUPACtert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO4S/c1-15(2,3)22-14(19)18-7-6-11(9-18)23(20,21)13-5-4-10(17)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyAAQPULUFQZZGDP-NSHDSACASA-N
MW363.84 g/mol
LogP3.26
Rot. Bonds2

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

tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 67496058) has the molecular formula C15H19ClFNO4S and a molecular weight of 363.84 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID67496058
Molecular FormulaC15H19ClFNO4S
Molecular Weight363.84 g/mol
Exact Mass363.07
IUPAC Nametert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO4S/c1-15(2,3)22-14(19)18-7-6-11(9-18)23(20,21)13-5-4-10(17)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyAAQPULUFQZZGDP-NSHDSACASA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-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

Related Compounds

(S)-tert-Butyl 3-((4-fluorophenyl)sulfonyl)pyrrolidine-1-carboxylate
CID 60137903
(R)-tert-Butyl 3-((4-fluorophenyl)sulfonyl)pyrrolidine-1-carboxylate
CID 66569647
Tert-butyl 3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 67496063
tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
CID 67496098
Tert-butyl 3-(2-chloro-4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
CID 67496099
tert-butyl (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[cyano(cyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 87142753
(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide
CID 88572900
tert-butyl (3R)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 96842374
tert-butyl (3S)-3-(3,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 96845384
Tert-butyl 3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
CID 134374319
(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylic acid
CID 141328649
Tert-butyl 6-(2-chloro-4-fluorophenyl)sulfonyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 151651458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 67496058) is tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is AAQPULUFQZZGDP-NSHDSACASA-N. The full InChI is InChI=1S/C15H19ClFNO4S/c1-15(2,3)22-14(19)18-7-6-11(9-18)23(20,21)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)sulfonylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 363.84 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67496058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).