tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate

C14H24N4O7 — CID 46862175

IUPACtert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C14H24N4O7/c1-14(2,3)25-13(23)15-4-7-5-18(17-16-7)12-11(22)10(21)9(20)8(6-19)24-12/h5,8-12,19-22H,4,6H2,1-3H3,(H,15,23)/t8-,9-,10+,11-,12+/m1/s1
InChIKeyLXWGDVGZEUOPAY-ZIQFBCGOSA-N
MW360.37 g/mol
LogP-1.72
Rot. Bonds4

About tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate (PubChem CID 46862175) has the molecular formula C14H24N4O7 and a molecular weight of 360.37 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate
PubChem CID46862175
Molecular FormulaC14H24N4O7
Molecular Weight360.37 g/mol
Exact Mass360.16
IUPAC Nametert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C14H24N4O7/c1-14(2,3)25-13(23)15-4-7-5-18(17-16-7)12-11(22)10(21)9(20)8(6-19)24-12/h5,8-12,19-22H,4,6H2,1-3H3,(H,15,23)/t8-,9-,10+,11-,12+/m1/s1
InChIKeyLXWGDVGZEUOPAY-ZIQFBCGOSA-N
XLogP-1.72
TPSA159.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-1.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]tetradecanamide
CID 102368983
N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide
CID 102368982
4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
CID 11974451
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
(2R,3R,4S,5R)-2-(4-tert-butyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098700
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]guanidine
CID 102200767
(2R,3R,4S,5S,6R)-2-[4-[amino-bis[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134519798
1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 91934062
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 4-aminobenzoate
CID 71497105
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate (CID 46862175) is tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate?
The InChIKey is LXWGDVGZEUOPAY-ZIQFBCGOSA-N. The full InChI is InChI=1S/C14H24N4O7/c1-14(2,3)25-13(23)15-4-7-5-18(17-16-7)12-11(22)10(21)9(20)8(6-19)24-12/h5,8-12,19-22H,4,6H2,1-3H3,(H,15,23)/t8-,9-,10+,11-,12+/m1/s1.
What are the key properties of tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate has a molecular weight of 360.37 g/mol, XLogP of -1.72, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 46862175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).