ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate

C8H12N4O3 — CID 165444809

IUPACethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H]2CNOC2)nn1
InChIInChI=1S/C8H12N4O3/c1-2-14-8(13)7-4-12(11-10-7)6-3-9-15-5-6/h4,6,9H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyDXQXLEXMBPZKFC-LURJTMIESA-N
MW212.21 g/mol
LogP-0.47
Rot. Bonds3

About ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate

ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate (PubChem CID 165444809) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate
PubChem CID165444809
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Nameethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H]2CNOC2)nn1
InChIInChI=1S/C8H12N4O3/c1-2-14-8(13)7-4-12(11-10-7)6-3-9-15-5-6/h4,6,9H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyDXQXLEXMBPZKFC-LURJTMIESA-N
XLogP-0.47
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxylate
CID 23268967
methyl 1-(2-aminoethyl)-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 90203152
methyl 1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate
CID 56969295
methyl 1-[(3R,5R)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazole-4-carboxylate
CID 56969733
methyl 1-[[(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl]triazole-4-carboxylate
CID 145978528
methyl 1-(2-ethoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate
CID 12160910
methyl 1-(azetidin-3-yl)-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 75480790
methyl 1-[(pyrrolidin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 136575910
methyl 1-((morpholin-2-yl)methyl)-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 137964305
methyl 1-[(2R)-2-aminopropyl]-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 165987129
methyl 1-[(2S)-1-aminopropan-2-yl]-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 165987170
Ethyl 1-(tert-butyl)-1H-1,2,3-triazole-4-carboxylate
CID 13399237

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate (CID 165444809) is ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate is CCOC(=O)c1cn([C@H]2CNOC2)nn1.
What is the InChIKey of ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate?
The InChIKey is DXQXLEXMBPZKFC-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N4O3/c1-2-14-8(13)7-4-12(11-10-7)6-3-9-15-5-6/h4,6,9H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate?
ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate has a molecular weight of 212.21 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate is sourced from PubChem (CID 165444809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).