methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate

C8H13NO3S — CID 10686952

IUPACmethyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](SC(C)=O)CN1
InChIInChI=1S/C8H13NO3S/c1-5(10)13-6-3-7(9-4-6)8(11)12-2/h6-7,9H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyBZLJFUYETXQQNW-BQBZGAKWSA-N
MW203.26 g/mol
LogP0.17
Rot. Bonds2

About methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate (PubChem CID 10686952) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate
PubChem CID10686952
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Namemethyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](SC(C)=O)CN1
InChIInChI=1S/C8H13NO3S/c1-5(10)13-6-3-7(9-4-6)8(11)12-2/h6-7,9H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyBZLJFUYETXQQNW-BQBZGAKWSA-N
XLogP0.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate (CID 10686952) is methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](SC(C)=O)CN1.
What is the InChIKey of methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate?
The InChIKey is BZLJFUYETXQQNW-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-5(10)13-6-3-7(9-4-6)8(11)12-2/h6-7,9H,3-4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate has a molecular weight of 203.26 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10686952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).