diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate

C18H21N3O5 — CID 135025329

IUPACdiethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](Cn2cc(-c3ccccc3)nn2)O1
InChIInChI=1S/C18H21N3O5/c1-3-24-16(22)18(17(23)25-4-2)10-14(26-18)11-21-12-15(19-20-21)13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3/t14-/m1/s1
InChIKeyTVZVCJZCNMIACP-CQSZACIVSA-N
MW359.38 g/mol
LogP1.60
Rot. Bonds7

About diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate

diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate (PubChem CID 135025329) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate
PubChem CID135025329
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namediethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](Cn2cc(-c3ccccc3)nn2)O1
InChIInChI=1S/C18H21N3O5/c1-3-24-16(22)18(17(23)25-4-2)10-14(26-18)11-21-12-15(19-20-21)13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3/t14-/m1/s1
InChIKeyTVZVCJZCNMIACP-CQSZACIVSA-N
XLogP1.60
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate
CID 71541581
[(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate
CID 71541697
4-phenyl-1-(2,3,4,6-tetra-O-acetyl-beta-d-glucopyranosyl)-1h-1,2,3-triazole
CID 12193122
[(2R,3R,4S,5R,6R)-6-(4-phenyltriazol-1-yl)-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
CID 71541579
[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate
CID 71541580
Ethyl 5-(4-phenyltriazol-1-yl)pentanoate
CID 102522942
[3,4,5-Triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate
CID 75983126
methyl 2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-bromo-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxyoxan-2-yl]acetate
CID 162392981
methyl 2-[(2R,3R,4R,5R,6R)-3-acetyloxy-5-methoxy-6-prop-2-enyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
CID 164519025
4-phenyl-1-(2,3,4,6-tetra-O-acetyl-beta-d-galactopyranosyl)-1h-1,2,3-triazole
CID 12193119
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate
CID 101582348
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl acetate
CID 102522941

Frequently Asked Questions

What is the IUPAC name of diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate?
The IUPAC name of diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate (CID 135025329) is diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate.
What is the SMILES notation for diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate?
The canonical SMILES for diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H](Cn2cc(-c3ccccc3)nn2)O1.
What is the InChIKey of diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate?
The InChIKey is TVZVCJZCNMIACP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-3-24-16(22)18(17(23)25-4-2)10-14(26-18)11-21-12-15(19-20-21)13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate?
diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate has a molecular weight of 359.38 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R)-4-[(4-phenyltriazol-1-yl)methyl]oxetane-2,2-dicarboxylate is sourced from PubChem (CID 135025329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).