cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

C21H28N4O5 — CID 167597323

About cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 167597323) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
• PubChem CID: 167597323
• Molecular Formula: C21H28N4O5
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.21
• IUPAC Name: cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CC(=O)OCC(C)C)ccc1OC[C@@H]1CC[C@H]1C(=O)O
• InChI: InChI=1S/C21H28N4O5/c1-12(2)10-30-19(26)9-17-20(23-24-25(17)4)16-7-8-18(13(3)22-16)29-11-14-5-6-15(14)21(27)28/h7-8,12,14-15H,5-6,9-11H2,1-4H3,(H,27,28)/t14-,15+/m0/s1
• InChIKey: JGGIUWXDXJRKQB-LSDHHAIUSA-N
• XLogP: 2.42
• TPSA: 116.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 167597323) is cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CC(=O)OCC(C)C)ccc1OC[C@@H]1CC[C@H]1C(=O)O.

What is the InChIKey of cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?

The InChIKey is JGGIUWXDXJRKQB-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-12(2)10-30-19(26)9-17-20(23-24-25(17)4)16-7-8-18(13(3)22-16)29-11-14-5-6-15(14)21(27)28/h7-8,12,14-15H,5-6,9-11H2,1-4H3,(H,27,28)/t14-,15+/m0/s1.

What are the key properties of cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?

cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167597323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).