ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate

C9H14N4O3 — CID 104911703

IUPACethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([C@@H]2C[C@@H](O)CN2)n1
InChIInChI=1S/C9H14N4O3/c1-2-16-9(15)8-11-7(12-13-8)6-3-5(14)4-10-6/h5-6,10,14H,2-4H2,1H3,(H,11,12,13)/t5-,6+/m1/s1
InChIKeyFLTZLYLJARKUIL-RITPCOANSA-N
MW226.24 g/mol
LogP-0.62
Rot. Bonds3

About ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 104911703) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID104911703
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([C@@H]2C[C@@H](O)CN2)n1
InChIInChI=1S/C9H14N4O3/c1-2-16-9(15)8-11-7(12-13-8)6-3-5(14)4-10-6/h5-6,10,14H,2-4H2,1H3,(H,11,12,13)/t5-,6+/m1/s1
InChIKeyFLTZLYLJARKUIL-RITPCOANSA-N
XLogP-0.62
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(4-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 114426865
ethyl 5-(5-oxopiperazin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 107440871
ethyl 5-(azetidin-3-yl)-1H-1,2,4-triazole-3-carboxylate
CID 79316412
ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate
CID 81100269
(5S)-5-(3-amino-1H-1,2,4-triazol-5-yl)pyrrolidin-3-ol
CID 104911614
ethyl 5-(3-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 107072644
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate;dihydrochloride
CID 138041578
ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10513155
ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
CID 97039094
ethyl 5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631467
ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 83137629

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate (CID 104911703) is ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c([C@@H]2C[C@@H](O)CN2)n1.
What is the InChIKey of ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is FLTZLYLJARKUIL-RITPCOANSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-16-9(15)8-11-7(12-13-8)6-3-5(14)4-10-6/h5-6,10,14H,2-4H2,1H3,(H,11,12,13)/t5-,6+/m1/s1.
What are the key properties of ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 226.24 g/mol, XLogP of -0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 104911703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).