butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

C19H26F2N2O3S — CID 10201004

IUPACbutyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](SC(C)=O)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C19H26F2N2O3S/c1-3-4-7-26-19(25)23-12-17(27-13(2)24)9-16(23)11-22-10-14-8-15(20)5-6-18(14)21/h5-6,8,16-17,22H,3-4,7,9-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyLZLBWCPZPTWSBB-DLBZAZTESA-N
MW400.49 g/mol
LogP3.71
Rot. Bonds8

About butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 10201004) has the molecular formula C19H26F2N2O3S and a molecular weight of 400.49 g/mol. Its IUPAC name is butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID10201004
Molecular FormulaC19H26F2N2O3S
Molecular Weight400.49 g/mol
Exact Mass400.16
IUPAC Namebutyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](SC(C)=O)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C19H26F2N2O3S/c1-3-4-7-26-19(25)23-12-17(27-13(2)24)9-16(23)11-22-10-14-8-15(20)5-6-18(14)21/h5-6,8,16-17,22H,3-4,7,9-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyLZLBWCPZPTWSBB-DLBZAZTESA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 10201004) is butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](SC(C)=O)C[C@H]1CNCc1cc(F)ccc1F.
What is the InChIKey of butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LZLBWCPZPTWSBB-DLBZAZTESA-N. The full InChI is InChI=1S/C19H26F2N2O3S/c1-3-4-7-26-19(25)23-12-17(27-13(2)24)9-16(23)11-22-10-14-8-15(20)5-6-18(14)21/h5-6,8,16-17,22H,3-4,7,9-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 400.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10201004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).