benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate

C17H21NO5S — CID 14734750

IUPACbenzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCCSC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5S/c1-3-24-16(20)15-9-14(23-12(2)19)10-18(15)17(21)22-11-13-7-5-4-6-8-13/h4-8,14-15H,3,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyOZQVIDZULLTGAU-CABCVRRESA-N
MW351.42 g/mol
LogP2.61
Rot. Bonds5

About benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate

benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate (PubChem CID 14734750) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate
PubChem CID14734750
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Namebenzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCCSC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5S/c1-3-24-16(20)15-9-14(23-12(2)19)10-18(15)17(21)22-11-13-7-5-4-6-8-13/h4-8,14-15H,3,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyOZQVIDZULLTGAU-CABCVRRESA-N
XLogP2.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate (CID 14734750) is benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate is CCSC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate?
The InChIKey is OZQVIDZULLTGAU-CABCVRRESA-N. The full InChI is InChI=1S/C17H21NO5S/c1-3-24-16(20)15-9-14(23-12(2)19)10-18(15)17(21)22-11-13-7-5-4-6-8-13/h4-8,14-15H,3,9-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-acetyloxy-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 14734750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).