tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate

C18H22BrFN4O3 — CID 67375856

IUPACtert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C18H22BrFN4O3/c1-18(2,3)27-17(26)23-7-6-11(10-23)8-15-21-22-16(25)24(15)14-5-4-12(19)9-13(14)20/h4-5,9,11H,6-8,10H2,1-3H3,(H,22,25)/t11-/m0/s1
InChIKeyUZEDRJCEKBWIID-NSHDSACASA-N
MW441.30 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 67375856) has the molecular formula C18H22BrFN4O3 and a molecular weight of 441.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID67375856
Molecular FormulaC18H22BrFN4O3
Molecular Weight441.30 g/mol
Exact Mass440.09
IUPAC Nametert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C18H22BrFN4O3/c1-18(2,3)27-17(26)23-7-6-11(10-23)8-15-21-22-16(25)24(15)14-5-4-12(19)9-13(14)20/h4-5,9,11H,6-8,10H2,1-3H3,(H,22,25)/t11-/m0/s1
InChIKeyUZEDRJCEKBWIID-NSHDSACASA-N
XLogP3.26
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 67375856) is tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UZEDRJCEKBWIID-NSHDSACASA-N. The full InChI is InChI=1S/C18H22BrFN4O3/c1-18(2,3)27-17(26)23-7-6-11(10-23)8-15-21-22-16(25)24(15)14-5-4-12(19)9-13(14)20/h4-5,9,11H,6-8,10H2,1-3H3,(H,22,25)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 441.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67375856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).