methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate

C16H20FNO4S — CID 50973677

IUPACmethyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCSCc1ccc(F)cc1
InChIInChI=1S/C16H20FNO4S/c1-22-16(21)14-8-13(19)9-18(14)15(20)6-7-23-10-11-2-4-12(17)5-3-11/h2-5,13-14,19H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyADXWDZROHBXJAU-KGLIPLIRSA-N
MW341.40 g/mol
LogP1.58
Rot. Bonds6

About methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 50973677) has the molecular formula C16H20FNO4S and a molecular weight of 341.40 g/mol. Its IUPAC name is methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID50973677
Molecular FormulaC16H20FNO4S
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Namemethyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCSCc1ccc(F)cc1
InChIInChI=1S/C16H20FNO4S/c1-22-16(21)14-8-13(19)9-18(14)15(20)6-7-23-10-11-2-4-12(17)5-3-11/h2-5,13-14,19H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyADXWDZROHBXJAU-KGLIPLIRSA-N
XLogP1.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 50973677) is methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCSCc1ccc(F)cc1.
What is the InChIKey of methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ADXWDZROHBXJAU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20FNO4S/c1-22-16(21)14-8-13(19)9-18(14)15(20)6-7-23-10-11-2-4-12(17)5-3-11/h2-5,13-14,19H,6-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 50973677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).