prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate

C15H24FNO4S — CID 18642554

IUPACprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1COCCCCF
InChIInChI=1S/C15H24FNO4S/c1-3-7-21-15(19)17-10-14(22-12(2)18)9-13(17)11-20-8-5-4-6-16/h3,13-14H,1,4-11H2,2H3/t13-,14-/m0/s1
InChIKeyVEPSOVMUKGQINR-KBPBESRZSA-N
MW333.43 g/mol
LogP2.80
Rot. Bonds9

About prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 18642554) has the molecular formula C15H24FNO4S and a molecular weight of 333.43 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate
PubChem CID18642554
Molecular FormulaC15H24FNO4S
Molecular Weight333.43 g/mol
Exact Mass333.14
IUPAC Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1COCCCCF
InChIInChI=1S/C15H24FNO4S/c1-3-7-21-15(19)17-10-14(22-12(2)18)9-13(17)11-20-8-5-4-6-16/h3,13-14H,1,4-11H2,2H3/t13-,14-/m0/s1
InChIKeyVEPSOVMUKGQINR-KBPBESRZSA-N
XLogP2.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)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 prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate (CID 18642554) is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1COCCCCF.
What is the InChIKey of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is VEPSOVMUKGQINR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24FNO4S/c1-3-7-21-15(19)17-10-14(22-12(2)18)9-13(17)11-20-8-5-4-6-16/h3,13-14H,1,4-11H2,2H3/t13-,14-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(4-fluorobutoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 18642554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).