tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate

C20H27Cl2FN2O5S — CID 163241140

IUPACtert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CC(CCO)c2c(OSF)ccc(Cl)c2Cl)C1
InChIInChI=1S/C20H27Cl2FN2O5S/c1-20(2,3)29-19(28)25-8-6-13(11-25)24-16(27)10-12(7-9-26)17-15(30-31-23)5-4-14(21)18(17)22/h4-5,12-13,26H,6-11H2,1-3H3,(H,24,27)
InChIKeyVBAFGALCIPHTMF-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.89
Rot. Bonds8

About tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 163241140) has the molecular formula C20H27Cl2FN2O5S and a molecular weight of 497.42 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate
PubChem CID163241140
Molecular FormulaC20H27Cl2FN2O5S
Molecular Weight497.42 g/mol
Exact Mass496.10
IUPAC Nametert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CC(CCO)c2c(OSF)ccc(Cl)c2Cl)C1
InChIInChI=1S/C20H27Cl2FN2O5S/c1-20(2,3)29-19(28)25-8-6-13(11-25)24-16(27)10-12(7-9-26)17-15(30-31-23)5-4-14(21)18(17)22/h4-5,12-13,26H,6-11H2,1-3H3,(H,24,27)
InChIKeyVBAFGALCIPHTMF-UHFFFAOYSA-N
XLogP4.89
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate (CID 163241140) is tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)CC(CCO)c2c(OSF)ccc(Cl)c2Cl)C1.
What is the InChIKey of tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VBAFGALCIPHTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2FN2O5S/c1-20(2,3)29-19(28)25-8-6-13(11-25)24-16(27)10-12(7-9-26)17-15(30-31-23)5-4-14(21)18(17)22/h4-5,12-13,26H,6-11H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 497.42 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(2,3-dichloro-6-fluorosulfanyloxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163241140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).