2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate

C15H19NO3S — CID 88603439

IUPAC2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate
SMILESCC(C)C(=O)OC(=O)[C@@H]1CC(Sc2ccccc2)CN1
InChIInChI=1S/C15H19NO3S/c1-10(2)14(17)19-15(18)13-8-12(9-16-13)20-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3/t12?,13-/m0/s1
InChIKeyGLAYNFJGHUQLBV-ABLWVSNPSA-N
MW293.39 g/mol
LogP2.23
Rot. Bonds4

About 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate

2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate (PubChem CID 88603439) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate
PubChem CID88603439
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate
SMILESCC(C)C(=O)OC(=O)[C@@H]1CC(Sc2ccccc2)CN1
InChIInChI=1S/C15H19NO3S/c1-10(2)14(17)19-15(18)13-8-12(9-16-13)20-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3/t12?,13-/m0/s1
InChIKeyGLAYNFJGHUQLBV-ABLWVSNPSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate (CID 88603439) is 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate is CC(C)C(=O)OC(=O)[C@@H]1CC(Sc2ccccc2)CN1.
What is the InChIKey of 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate?
The InChIKey is GLAYNFJGHUQLBV-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(2)14(17)19-15(18)13-8-12(9-16-13)20-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate?
2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 88603439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).