ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate

C9H14N4O3 — CID 178194330

IUPACethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H]2COC[C@H]2N)nn1
InChIInChI=1S/C9H14N4O3/c1-2-16-9(14)7-3-13(12-11-7)8-5-15-4-6(8)10/h3,6,8H,2,4-5,10H2,1H3/t6-,8+/m1/s1
InChIKeyJRLWWRZJNJJQNH-SVRRBLITSA-N
MW226.24 g/mol
LogP-0.65
Rot. Bonds3

About ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate

ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate (PubChem CID 178194330) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate
PubChem CID178194330
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@H]2COC[C@H]2N)nn1
InChIInChI=1S/C9H14N4O3/c1-2-16-9(14)7-3-13(12-11-7)8-5-15-4-6(8)10/h3,6,8H,2,4-5,10H2,1H3/t6-,8+/m1/s1
InChIKeyJRLWWRZJNJJQNH-SVRRBLITSA-N
XLogP-0.65
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate (CID 178194330) is ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate is CCOC(=O)c1cn([C@H]2COC[C@H]2N)nn1.
What is the InChIKey of ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate?
The InChIKey is JRLWWRZJNJJQNH-SVRRBLITSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-16-9(14)7-3-13(12-11-7)8-5-15-4-6(8)10/h3,6,8H,2,4-5,10H2,1H3/t6-,8+/m1/s1.
What are the key properties of ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate?
ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate has a molecular weight of 226.24 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 178194330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).