(3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate

C15H17N3O3 — CID 167321512

IUPAC(3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1nncc1C(=O)OC1(C)COC1
InChIInChI=1S/C15H17N3O3/c1-11(12-6-4-3-5-7-12)18-13(8-16-17-18)14(19)21-15(2)9-20-10-15/h3-8,11H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyGWVWJAALPYFUIM-LLVKDONJSA-N
MW287.32 g/mol
LogP1.83
Rot. Bonds4

About (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate

(3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate (PubChem CID 167321512) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
PubChem CID167321512
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1nncc1C(=O)OC1(C)COC1
InChIInChI=1S/C15H17N3O3/c1-11(12-6-4-3-5-7-12)18-13(8-16-17-18)14(19)21-15(2)9-20-10-15/h3-8,11H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyGWVWJAALPYFUIM-LLVKDONJSA-N
XLogP1.83
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169
cyclopropylmethyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321480
2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 164851460
pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321614
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone
CID 167321581
[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373567
[3-(oxiran-2-yl)oxetan-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325742
(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373628
bis(3-methyloxetan-3-yl) benzene-1,4-dicarboxylate
CID 100920203
S-[(3-methyloxetan-3-yl)methyl] 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321365
3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid
CID 82212019
[3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373636

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The IUPAC name of (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate (CID 167321512) is (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate.
What is the SMILES notation for (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The canonical SMILES for (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate is C[C@H](c1ccccc1)n1nncc1C(=O)OC1(C)COC1.
What is the InChIKey of (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
The InChIKey is GWVWJAALPYFUIM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11(12-6-4-3-5-7-12)18-13(8-16-17-18)14(19)21-15(2)9-20-10-15/h3-8,11H,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate?
(3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl) 3-[(1R)-1-phenylethyl]triazole-4-carboxylate is sourced from PubChem (CID 167321512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).