tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate

C21H25N4O6P — CID 166482359

IUPACtert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnn(COP(=O)(Oc2ccccc2)Oc2ccccc2)n1
InChIInChI=1S/C21H25N4O6P/c1-21(2,3)29-20(26)22-14-17-15-23-25(24-17)16-28-32(27,30-18-10-6-4-7-11-18)31-19-12-8-5-9-13-19/h4-13,15H,14,16H2,1-3H3,(H,22,26)
InChIKeyYZMXKHOHYIERGR-UHFFFAOYSA-N
MW460.43 g/mol
LogP4.54
Rot. Bonds9

About tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate

tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate (PubChem CID 166482359) has the molecular formula C21H25N4O6P and a molecular weight of 460.43 g/mol. Its IUPAC name is tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate
PubChem CID166482359
Molecular FormulaC21H25N4O6P
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Nametert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnn(COP(=O)(Oc2ccccc2)Oc2ccccc2)n1
InChIInChI=1S/C21H25N4O6P/c1-21(2,3)29-20(26)22-14-17-15-23-25(24-17)16-28-32(27,30-18-10-6-4-7-11-18)31-19-12-8-5-9-13-19/h4-13,15H,14,16H2,1-3H3,(H,22,26)
InChIKeyYZMXKHOHYIERGR-UHFFFAOYSA-N
XLogP4.54
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate
CID 118390224
tert-butyl N-[(7-phenylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 175306900
tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate
CID 121274883
tert-butyl N-[[4-(phenoxymethyl)-2-pyridinyl]methyl]carbamate
CID 156818686
tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 163798566
tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
CID 163355422
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
2-(aminomethyl)aniline;tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 159590689
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-(diphenoxyphosphorylmethylsulfonyl)carbamate
CID 114986713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate (CID 166482359) is tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnn(COP(=O)(Oc2ccccc2)Oc2ccccc2)n1.
What is the InChIKey of tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate?
The InChIKey is YZMXKHOHYIERGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O6P/c1-21(2,3)29-20(26)22-14-17-15-23-25(24-17)16-28-32(27,30-18-10-6-4-7-11-18)31-19-12-8-5-9-13-19/h4-13,15H,14,16H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate?
tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate has a molecular weight of 460.43 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(diphenoxyphosphoryloxymethyl)triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 166482359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).