methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate

C14H23N3O4 — CID 102643841

IUPACmethyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCOC2CCCCO2)c1C(C)C
InChIInChI=1S/C14H23N3O4/c1-10(2)13-12(14(18)19-3)15-16-17(13)7-9-21-11-6-4-5-8-20-11/h10-11H,4-9H2,1-3H3
InChIKeyBOLFLJPVUFXVMJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.73
Rot. Bonds6

About methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate

methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102643841) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID102643841
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Namemethyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CCOC2CCCCO2)c1C(C)C
InChIInChI=1S/C14H23N3O4/c1-10(2)13-12(14(18)19-3)15-16-17(13)7-9-21-11-6-4-5-8-20-11/h10-11H,4-9H2,1-3H3
InChIKeyBOLFLJPVUFXVMJ-UHFFFAOYSA-N
XLogP1.73
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate (CID 102643841) is methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CCOC2CCCCO2)c1C(C)C.
What is the InChIKey of methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is BOLFLJPVUFXVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-10(2)13-12(14(18)19-3)15-16-17(13)7-9-21-11-6-4-5-8-20-11/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate?
methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102643841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).