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

C13H20FNO4S — CID 18642551

IUPACprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1COCCF
InChIInChI=1S/C13H20FNO4S/c1-3-5-19-13(17)15-8-12(20-10(2)16)7-11(15)9-18-6-4-14/h3,11-12H,1,4-9H2,2H3/t11-,12-/m0/s1
InChIKeyIPYCOLHLAWXIHI-RYUDHWBXSA-N
MW305.37 g/mol
LogP2.02
Rot. Bonds7

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

prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 18642551) has the molecular formula C13H20FNO4S and a molecular weight of 305.37 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID18642551
Molecular FormulaC13H20FNO4S
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1COCCF
InChIInChI=1S/C13H20FNO4S/c1-3-5-19-13(17)15-8-12(20-10(2)16)7-11(15)9-18-6-4-14/h3,11-12H,1,4-9H2,2H3/t11-,12-/m0/s1
InChIKeyIPYCOLHLAWXIHI-RYUDHWBXSA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.02
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate (CID 18642551) is prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1COCCF.
What is the InChIKey of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is IPYCOLHLAWXIHI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20FNO4S/c1-3-5-19-13(17)15-8-12(20-10(2)16)7-11(15)9-18-6-4-14/h3,11-12H,1,4-9H2,2H3/t11-,12-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.02, 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-fluoroethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 18642551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).