methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate

C9H11N3O4 — CID 15486780

IUPACmethyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CCC(=O)O2)nn1
InChIInChI=1S/C9H11N3O4/c1-15-9(14)7-5-12(11-10-7)4-6-2-3-8(13)16-6/h5-6H,2-4H2,1H3
InChIKeyKPDIRJAAWXMFFP-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.23
Rot. Bonds3

About methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate

methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate (PubChem CID 15486780) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate
PubChem CID15486780
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namemethyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CCC(=O)O2)nn1
InChIInChI=1S/C9H11N3O4/c1-15-9(14)7-5-12(11-10-7)4-6-2-3-8(13)16-6/h5-6H,2-4H2,1H3
InChIKeyKPDIRJAAWXMFFP-UHFFFAOYSA-N
XLogP-0.23
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate
CID 102846929
methyl 1-[[(3R)-oxolan-3-yl]methyl]triazole-4-carboxylate
CID 129412512
methyl 1-(piperidin-4-ylmethyl)triazole-4-carboxylate
CID 115034482
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
5-[[4-[2-(azepan-1-yl)-1,3-thiazol-4-yl]triazol-1-yl]methyl]oxolan-2-one
CID 154795224
methyl 1-[[(3S,6R)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxan-2-yl]methyl]triazole-4-carboxylate
CID 134972129
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate
CID 165486921

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate (CID 15486780) is methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate is COC(=O)c1cn(CC2CCC(=O)O2)nn1.
What is the InChIKey of methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is KPDIRJAAWXMFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-15-9(14)7-5-12(11-10-7)4-6-2-3-8(13)16-6/h5-6H,2-4H2,1H3.
What are the key properties of methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate?
methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 225.20 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-oxooxolan-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 15486780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).