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

C11H17NO3S — CID 11053863

IUPACprop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@H](SC(C)=O)CN1C
InChIInChI=1S/C11H17NO3S/c1-4-5-15-11(14)10-6-9(7-12(10)3)16-8(2)13/h4,9-10H,1,5-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyXNEOKMBABLLGQZ-UWVGGRQHSA-N
MW243.33 g/mol
LogP1.07
Rot. Bonds4

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

prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate (PubChem CID 11053863) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate
PubChem CID11053863
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Nameprop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1C[C@H](SC(C)=O)CN1C
InChIInChI=1S/C11H17NO3S/c1-4-5-15-11(14)10-6-9(7-12(10)3)16-8(2)13/h4,9-10H,1,5-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyXNEOKMBABLLGQZ-UWVGGRQHSA-N
XLogP1.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.07
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate (CID 11053863) is prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate is C=CCOC(=O)[C@@H]1C[C@H](SC(C)=O)CN1C.
What is the InChIKey of prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate?
The InChIKey is XNEOKMBABLLGQZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-4-5-15-11(14)10-6-9(7-12(10)3)16-8(2)13/h4,9-10H,1,5-7H2,2-3H3/t9-,10-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate?
prop-2-enyl (2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carboxylate has a molecular weight of 243.33 g/mol, XLogP of 1.07, 4 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-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11053863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).