tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate

C20H25FN4O6S — CID 155523981

IUPACtert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(S(C)(=O)=O)cc3F)nn2)CC1
InChIInChI=1S/C20H25FN4O6S/c1-20(2,3)31-19(27)24-9-7-13(8-10-24)30-18(26)16-12-25(23-22-16)17-6-5-14(11-15(17)21)32(4,28)29/h5-6,11-13H,7-10H2,1-4H3
InChIKeyKKHYBDHMQPJJOW-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate (PubChem CID 155523981) has the molecular formula C20H25FN4O6S and a molecular weight of 468.51 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
PubChem CID155523981
Molecular FormulaC20H25FN4O6S
Molecular Weight468.51 g/mol
Exact Mass468.15
IUPAC Nametert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(S(C)(=O)=O)cc3F)nn2)CC1
InChIInChI=1S/C20H25FN4O6S/c1-20(2,3)31-19(27)24-9-7-13(8-10-24)30-18(26)16-12-25(23-22-16)17-6-5-14(11-15(17)21)32(4,28)29/h5-6,11-13H,7-10H2,1-4H3
InChIKeyKKHYBDHMQPJJOW-UHFFFAOYSA-N
XLogP2.37
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate (CID 155523981) is tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(S(C)(=O)=O)cc3F)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
The InChIKey is KKHYBDHMQPJJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O6S/c1-20(2,3)31-19(27)24-9-7-13(8-10-24)30-18(26)16-12-25(23-22-16)17-6-5-14(11-15(17)21)32(4,28)29/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 155523981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).