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

C14H22FNO4S — CID 18642552

IUPACprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1COCC(C)F
InChIInChI=1S/C14H22FNO4S/c1-4-5-20-14(18)16-7-13(21-11(3)17)6-12(16)9-19-8-10(2)15/h4,10,12-13H,1,5-9H2,2-3H3/t10?,12-,13-/m0/s1
InChIKeyDRUXVCQJPZUJMS-OLPBLLBXSA-N
MW319.40 g/mol
LogP2.41
Rot. Bonds7

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

prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 18642552) has the molecular formula C14H22FNO4S and a molecular weight of 319.40 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate
PubChem CID18642552
Molecular FormulaC14H22FNO4S
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1COCC(C)F
InChIInChI=1S/C14H22FNO4S/c1-4-5-20-14(18)16-7-13(21-11(3)17)6-12(16)9-19-8-10(2)15/h4,10,12-13H,1,5-9H2,2-3H3/t10?,12-,13-/m0/s1
InChIKeyDRUXVCQJPZUJMS-OLPBLLBXSA-N
XLogP2.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)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-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate (CID 18642552) is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1COCC(C)F.
What is the InChIKey of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DRUXVCQJPZUJMS-OLPBLLBXSA-N. The full InChI is InChI=1S/C14H22FNO4S/c1-4-5-20-14(18)16-7-13(21-11(3)17)6-12(16)9-19-8-10(2)15/h4,10,12-13H,1,5-9H2,2-3H3/t10?,12-,13-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.41, 7 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-(2-fluoropropoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 18642552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).