cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

C17H20N4O4 — CID 163282773

IUPACcis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]1COc1ccc(-c2nnn(C)c2C=O)nc1C
InChIInChI=1S/C17H20N4O4/c1-10-15(25-9-11-4-5-12(11)17(23)24-3)7-6-13(18-10)16-14(8-22)21(2)20-19-16/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyAOMBMMTZBTVFKZ-NEPJUHHUSA-N
MW344.37 g/mol
LogP1.58
Rot. Bonds6

About cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (PubChem CID 163282773) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
PubChem CID163282773
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Namecis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]1COc1ccc(-c2nnn(C)c2C=O)nc1C
InChIInChI=1S/C17H20N4O4/c1-10-15(25-9-11-4-5-12(11)17(23)24-3)7-6-13(18-10)16-14(8-22)21(2)20-19-16/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyAOMBMMTZBTVFKZ-NEPJUHHUSA-N
XLogP1.58
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (CID 163282773) is cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is COC(=O)[C@H]1CC[C@@H]1COc1ccc(-c2nnn(C)c2C=O)nc1C.
What is the InChIKey of cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The InChIKey is AOMBMMTZBTVFKZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-10-15(25-9-11-4-5-12(11)17(23)24-3)7-6-13(18-10)16-14(8-22)21(2)20-19-16/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 163282773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).