1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole

C14H26N4O2 — CID 128980052

IUPAC1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole
SMILESCOC[C@@H]1C[C@H](OC)CN1Cc1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H26N4O2/c1-14(2,3)18-8-11(15-16-18)7-17-9-13(20-5)6-12(17)10-19-4/h8,12-13H,6-7,9-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyZVVAIJICNZAADO-STQMWFEESA-N
MW282.39 g/mol
LogP1.27
Rot. Bonds5

About 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole

1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole (PubChem CID 128980052) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole.

Molecular Properties

Compound Name1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole
PubChem CID128980052
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole
SMILESCOC[C@@H]1C[C@H](OC)CN1Cc1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H26N4O2/c1-14(2,3)18-8-11(15-16-18)7-17-9-13(20-5)6-12(17)10-19-4/h8,12-13H,6-7,9-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyZVVAIJICNZAADO-STQMWFEESA-N
XLogP1.27
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole?
The IUPAC name of 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole (CID 128980052) is 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole.
What is the SMILES notation for 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole?
The canonical SMILES for 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole is COC[C@@H]1C[C@H](OC)CN1Cc1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole?
The InChIKey is ZVVAIJICNZAADO-STQMWFEESA-N. The full InChI is InChI=1S/C14H26N4O2/c1-14(2,3)18-8-11(15-16-18)7-17-9-13(20-5)6-12(17)10-19-4/h8,12-13H,6-7,9-10H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole?
1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole has a molecular weight of 282.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole is sourced from PubChem (CID 128980052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).