tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate

C15H21N5O3 — CID 154675940

IUPACtert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2cnc3nncn3c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N5O3/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/h6-7,9-11H,5,8H2,1-4H3/t10-,11+/m0/s1
InChIKeyKDPWGJUWFWAXRE-WDEREUQCSA-N
MW319.37 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate (PubChem CID 154675940) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate
PubChem CID154675940
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Nametert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2cnc3nncn3c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N5O3/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/h6-7,9-11H,5,8H2,1-4H3/t10-,11+/m0/s1
InChIKeyKDPWGJUWFWAXRE-WDEREUQCSA-N
XLogP1.90
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 164959148
tert-butyl (2S,4R)-4-(6-methoxypyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate
CID 147795105
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 156738688
tert-butyl (2R,4R)-2-ethenyl-4-[(6-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 156738685
tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164920599
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 165147870
methyl 4-[(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
CID 164602078
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate (CID 154675940) is tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate is C[C@H]1C[C@@H](Oc2cnc3nncn3c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is KDPWGJUWFWAXRE-WDEREUQCSA-N. The full InChI is InChI=1S/C15H21N5O3/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/h6-7,9-11H,5,8H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 319.37 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 154675940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).