2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid

C15H21N5O3 — CID 135309522

IUPAC2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid
SMILESCn1cnc2c(OC3CCN(C(=O)O)C3C(C)(C)C)ncnc21
InChIInChI=1S/C15H21N5O3/c1-15(2,3)11-9(5-6-20(11)14(21)22)23-13-10-12(16-7-17-13)19(4)8-18-10/h7-9,11H,5-6H2,1-4H3,(H,21,22)
InChIKeyMYMNLTWZFKRNDO-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.91
Rot. Bonds2

About 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid

2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid (PubChem CID 135309522) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid
PubChem CID135309522
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid
SMILESCn1cnc2c(OC3CCN(C(=O)O)C3C(C)(C)C)ncnc21
InChIInChI=1S/C15H21N5O3/c1-15(2,3)11-9(5-6-20(11)14(21)22)23-13-10-12(16-7-17-13)19(4)8-18-10/h7-9,11H,5-6H2,1-4H3,(H,21,22)
InChIKeyMYMNLTWZFKRNDO-UHFFFAOYSA-N
XLogP1.91
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-9-(4-hydroxy-3-hydroxymethylbut-1-yl)-6-isopropoxypurine
CID 13869775
8-(difluoromethyl)-9-ethyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166499
9-ethyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-8-(trifluoromethyl)-9H-purine
CID 90166500
9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-8-(trifluoromethyl)-9H-purine
CID 90166518
tert-butyl (2R,3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]oxy}-2-methylpyrrolidine-1-carboxylate
CID 90166493
tert-butyl (3S)-3-({9-ethyl-8-[methyl(1-methylethyl)amino]-9H-purin-6-yl}oxy)pyrrolidine-1-carboxylate
CID 90166497
8-cyclopropyl-9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166498
9-methyl-8-(2-methylpropyl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166503
tert-butyl (3S)-3-{[9-ethyl-8-(3-methylpyrrolidin-1-yl)-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 90166515
9-ethyl-8-(2-methylpropyl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166517
tert-butyl (3S)-3-({9-ethyl-8-[methyl(2-methylpropyl)amino]-9H-purin-6-yl}oxy)pyrrolidine-1-carboxylate
CID 90166565
tert-butyl (3S)-3-{[8-(cyclohexylcarbamoyl)-9-ethyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 90166625

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid (CID 135309522) is 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid is Cn1cnc2c(OC3CCN(C(=O)O)C3C(C)(C)C)ncnc21.
What is the InChIKey of 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid?
The InChIKey is MYMNLTWZFKRNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-15(2,3)11-9(5-6-20(11)14(21)22)23-13-10-12(16-7-17-13)19(4)8-18-10/h7-9,11H,5-6H2,1-4H3,(H,21,22).
What are the key properties of 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid?
2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid has a molecular weight of 319.37 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135309522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).