prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

C11H18N2O3S — CID 10083864

IUPACprop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C11H18N2O3S/c1-4-5-16-11(15)13-7-8(17)6-9(13)10(14)12(2)3/h4,8-9,17H,1,5-7H2,2-3H3/t8-,9-/m0/s1
InChIKeyMYXOQFFIIVIFLU-IUCAKERBSA-N
MW258.34 g/mol
LogP0.77
Rot. Bonds3

About prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 10083864) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID10083864
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Nameprop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C11H18N2O3S/c1-4-5-16-11(15)13-7-8(17)6-9(13)10(14)12(2)3/h4,8-9,17H,1,5-7H2,2-3H3/t8-,9-/m0/s1
InChIKeyMYXOQFFIIVIFLU-IUCAKERBSA-N
XLogP0.77
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate (CID 10083864) is prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](S)C[C@H]1C(=O)N(C)C.
What is the InChIKey of prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is MYXOQFFIIVIFLU-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-4-5-16-11(15)13-7-8(17)6-9(13)10(14)12(2)3/h4,8-9,17H,1,5-7H2,2-3H3/t8-,9-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10083864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).