tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate

C21H26N6O3 — CID 162046614

IUPACtert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-n2nnc3cnc(C[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(28)26-10-9-14(13-26)11-18-22-12-17-19(23-18)27(25-24-17)15-5-7-16(29-4)8-6-15/h5-8,12,14H,9-11,13H2,1-4H3/t14-/m1/s1
InChIKeyYXYVZGHVYPHAIP-CQSZACIVSA-N
MW410.48 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 162046614) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID162046614
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nametert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-n2nnc3cnc(C[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C21H26N6O3/c1-21(2,3)30-20(28)26-10-9-14(13-26)11-18-22-12-17-19(23-18)27(25-24-17)15-5-7-16(29-4)8-6-15/h5-8,12,14H,9-11,13H2,1-4H3/t14-/m1/s1
InChIKeyYXYVZGHVYPHAIP-CQSZACIVSA-N
XLogP3.02
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 158384111
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CID 161346804
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
CID 153399490
tert-butyl (3S)-3-[(7-bromoquinazolin-2-yl)methyl]piperidine-1-carboxylate
CID 158867074
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate
CID 89494288
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate (CID 162046614) is tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate is COc1ccc(-n2nnc3cnc(C[C@H]4CCN(C(=O)OC(C)(C)C)C4)nc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YXYVZGHVYPHAIP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,3)30-20(28)26-10-9-14(13-26)11-18-22-12-17-19(23-18)27(25-24-17)15-5-7-16(29-4)8-6-15/h5-8,12,14H,9-11,13H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162046614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).