methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate

C14H22N4O3 — CID 103124278

IUPACmethyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(C2CCOCC2)c1C1CCNCC1
InChIInChI=1S/C14H22N4O3/c1-20-14(19)12-13(10-2-6-15-7-3-10)18(17-16-12)11-4-8-21-9-5-11/h10-11,15H,2-9H2,1H3
InChIKeyANIBVABGWUMHPS-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.88
Rot. Bonds3

About methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate

methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate (PubChem CID 103124278) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate
PubChem CID103124278
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Namemethyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(C2CCOCC2)c1C1CCNCC1
InChIInChI=1S/C14H22N4O3/c1-20-14(19)12-13(10-2-6-15-7-3-10)18(17-16-12)11-4-8-21-9-5-11/h10-11,15H,2-9H2,1H3
InChIKeyANIBVABGWUMHPS-UHFFFAOYSA-N
XLogP0.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate (CID 103124278) is methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate is COC(=O)c1nnn(C2CCOCC2)c1C1CCNCC1.
What is the InChIKey of methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate?
The InChIKey is ANIBVABGWUMHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-20-14(19)12-13(10-2-6-15-7-3-10)18(17-16-12)11-4-8-21-9-5-11/h10-11,15H,2-9H2,1H3.
What are the key properties of methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate?
methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxan-4-yl)-5-piperidin-4-yltriazole-4-carboxylate is sourced from PubChem (CID 103124278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).