butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate

C16H21F2NO2S — CID 175818771

IUPACbutyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1SC
InChIInChI=1S/C16H21F2NO2S/c1-3-4-7-21-16(20)19-10-12(18)9-14(19)13-8-11(17)5-6-15(13)22-2/h5-6,8,12,14H,3-4,7,9-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyORVMAQSGWOOHJU-GXTWGEPZSA-N
MW329.41 g/mol
LogP4.57
Rot. Bonds5

About butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate

butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate (PubChem CID 175818771) has the molecular formula C16H21F2NO2S and a molecular weight of 329.41 g/mol. Its IUPAC name is butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate
PubChem CID175818771
Molecular FormulaC16H21F2NO2S
Molecular Weight329.41 g/mol
Exact Mass329.13
IUPAC Namebutyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1SC
InChIInChI=1S/C16H21F2NO2S/c1-3-4-7-21-16(20)19-10-12(18)9-14(19)13-8-11(17)5-6-15(13)22-2/h5-6,8,12,14H,3-4,7,9-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyORVMAQSGWOOHJU-GXTWGEPZSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)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 butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate (CID 175818771) is butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1SC.
What is the InChIKey of butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is ORVMAQSGWOOHJU-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21F2NO2S/c1-3-4-7-21-16(20)19-10-12(18)9-14(19)13-8-11(17)5-6-15(13)22-2/h5-6,8,12,14H,3-4,7,9-10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate?
butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 329.41 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175818771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).