methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate

C17H25N5O3 — CID 98878496

About methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 98878496) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate
• PubChem CID: 98878496
• Molecular Formula: C17H25N5O3
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.20
• IUPAC Name: methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate
• SMILES: COC(=O)c1cn([C@@H]2CCN([C@H](C)c3ncc(C(C)(C)C)o3)C2)nn1
• InChI: InChI=1S/C17H25N5O3/c1-11(15-18-8-14(25-15)17(2,3)4)21-7-6-12(9-21)22-10-13(19-20-22)16(23)24-5/h8,10-12H,6-7,9H2,1-5H3/t11-,12-/m1/s1
• InChIKey: CNSDONNLPJIVOX-VXGBXAGGSA-N
• XLogP: 2.36
• TPSA: 86.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate?

The IUPAC name of methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 98878496) is methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate.

What is the SMILES notation for methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate?

The canonical SMILES for methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2CCN([C@H](C)c3ncc(C(C)(C)C)o3)C2)nn1.

What is the InChIKey of methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate?

The InChIKey is CNSDONNLPJIVOX-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11(15-18-8-14(25-15)17(2,3)4)21-7-6-12(9-21)22-10-13(19-20-22)16(23)24-5/h8,10-12H,6-7,9H2,1-5H3/t11-,12-/m1/s1.

What are the key properties of methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate?

methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 98878496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).