tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

C17H23N5O4 — CID 136597021

About tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (PubChem CID 136597021) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
• PubChem CID: 136597021
• Molecular Formula: C17H23N5O4
• Molecular Weight: 361.40 g/mol
• Exact Mass: 361.18
• IUPAC Name: tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(-c2n[nH]c(=O)[nH]2)nc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C17H23N5O4/c1-10-5-6-12(13-19-15(23)21-20-13)18-14(10)25-11-7-8-22(9-11)16(24)26-17(2,3)4/h5-6,11H,7-9H2,1-4H3,(H2,19,20,21,23)/t11-/m0/s1
• InChIKey: JICKWPQJNHVENC-NSHDSACASA-N
• XLogP: 1.86
• TPSA: 113.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.40
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (CID 136597021) is tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is Cc1ccc(-c2n[nH]c(=O)[nH]2)nc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?

The InChIKey is JICKWPQJNHVENC-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N5O4/c1-10-5-6-12(13-19-15(23)21-20-13)18-14(10)25-11-7-8-22(9-11)16(24)26-17(2,3)4/h5-6,11H,7-9H2,1-4H3,(H2,19,20,21,23)/t11-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 136597021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).