tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane

C36H60N10O9 — CID 165048101

IUPACtert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane
SMILESCCOC(OCC)OCC.C[C@H]1C[C@@H](Oc2cnc(NN)nc2)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@@H](Oc2cnc3nncn3c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N5O3.C14H23N5O3.C7H16O3/c1-10-5-11(8-20(10)14(21)23-15(2,3)4)22-12-6-16-13-18-17-9-19(13)7-12;1-9-5-10(8-19(9)13(20)22-14(2,3)4)21-11-6-16-12(18-15)17-7-11;1-4-8-7(9-5-2)10-6-3/h6-7,9-11H,5,8H2,1-4H3;6-7,9-10H,5,8,15H2,1-4H3,(H,16,17,18);7H,4-6H2,1-3H3/t10-,11+;9-,10+;/m00./s1
InChIKeyPFJCIORYLSYQFN-UISREHBZSA-N
MW776.94 g/mol
LogP4.82
Rot. Bonds11

About tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane

tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane (PubChem CID 165048101) has the molecular formula C36H60N10O9 and a molecular weight of 776.94 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane
PubChem CID165048101
Molecular FormulaC36H60N10O9
Molecular Weight776.94 g/mol
Exact Mass776.45
IUPAC Nametert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane
SMILESCCOC(OCC)OCC.C[C@H]1C[C@@H](Oc2cnc(NN)nc2)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@@H](Oc2cnc3nncn3c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N5O3.C14H23N5O3.C7H16O3/c1-10-5-11(8-20(10)14(21)23-15(2,3)4)22-12-6-16-13-18-17-9-19(13)7-12;1-9-5-10(8-19(9)13(20)22-14(2,3)4)21-11-6-16-12(18-15)17-7-11;1-4-8-7(9-5-2)10-6-3/h6-7,9-11H,5,8H2,1-4H3;6-7,9-10H,5,8,15H2,1-4H3,(H,16,17,18);7H,4-6H2,1-3H3/t10-,11+;9-,10+;/m00./s1
InChIKeyPFJCIORYLSYQFN-UISREHBZSA-N
XLogP4.82
TPSA212.14 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane?
The IUPAC name of tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane (CID 165048101) is tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane.
What is the SMILES notation for tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane?
The canonical SMILES for tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane is CCOC(OCC)OCC.C[C@H]1C[C@@H](Oc2cnc(NN)nc2)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@@H](Oc2cnc3nncn3c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane?
The InChIKey is PFJCIORYLSYQFN-UISREHBZSA-N. The full InChI is InChI=1S/C15H21N5O3.C14H23N5O3.C7H16O3/c1-10-5-11(8-20(10)14(21)23-15(2,3)4)22-12-6-16-13-18-17-9-19(13)7-12;1-9-5-10(8-19(9)13(20)22-14(2,3)4)21-11-6-16-12(18-15)17-7-11;1-4-8-7(9-5-2)10-6-3/h6-7,9-11H,5,8H2,1-4H3;6-7,9-10H,5,8,15H2,1-4H3,(H,16,17,18);7H,4-6H2,1-3H3/t10-,11+;9-,10+;/m00./s1.
What are the key properties of tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane?
tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane has a molecular weight of 776.94 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(2-hydrazinylpyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate;diethoxymethoxyethane is sourced from PubChem (CID 165048101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).