methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate

C14H21N3O3 — CID 102846929

IUPACmethyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CCC3(CCCCC3)O2)nn1
InChIInChI=1S/C14H21N3O3/c1-19-13(18)12-10-17(16-15-12)9-11-5-8-14(20-11)6-3-2-4-7-14/h10-11H,2-9H2,1H3
InChIKeyXKBFAZSHRYXVPI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.95
Rot. Bonds3

About methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate

methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate (PubChem CID 102846929) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate
PubChem CID102846929
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CCC3(CCCCC3)O2)nn1
InChIInChI=1S/C14H21N3O3/c1-19-13(18)12-10-17(16-15-12)9-11-5-8-14(20-11)6-3-2-4-7-14/h10-11H,2-9H2,1H3
InChIKeyXKBFAZSHRYXVPI-UHFFFAOYSA-N
XLogP1.95
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone
CID 102900592
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate
CID 15486780
2-amino-N-[[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]methyl]acetamide
CID 102900109
3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898704
4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole
CID 102900177
methyl 1-[[(3R)-oxolan-3-yl]methyl]triazole-4-carboxylate
CID 129412512
4-(2-chloroethyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole
CID 102900168
methyl 1-(piperidin-4-ylmethyl)triazole-4-carboxylate
CID 115034482
1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrazol-4-yl]propan-1-one
CID 102900615
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898692
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate (CID 102846929) is methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate is COC(=O)c1cn(CC2CCC3(CCCCC3)O2)nn1.
What is the InChIKey of methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is XKBFAZSHRYXVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-19-13(18)12-10-17(16-15-12)9-11-5-8-14(20-11)6-3-2-4-7-14/h10-11H,2-9H2,1H3.
What are the key properties of methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate?
methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 102846929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).