tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate

C15H22N6O3 — CID 86719295

IUPACtert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(=O)[nH]c2c(N)ncnc21
InChIInChI=1S/C15H22N6O3/c1-15(2,3)24-14(23)20-6-4-5-9(20)7-21-12-10(19-13(21)22)11(16)17-8-18-12/h8-9H,4-7H2,1-3H3,(H,19,22)(H2,16,17,18)/t9-/m0/s1
InChIKeyCBUCWKCIFSVKTR-VIFPVBQESA-N
MW334.38 g/mol
LogP1.10
Rot. Bonds2

About tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 86719295) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID86719295
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Nametert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(=O)[nH]c2c(N)ncnc21
InChIInChI=1S/C15H22N6O3/c1-15(2,3)24-14(23)20-6-4-5-9(20)7-21-12-10(19-13(21)22)11(16)17-8-18-12/h8-9H,4-7H2,1-3H3,(H,19,22)(H2,16,17,18)/t9-/m0/s1
InChIKeyCBUCWKCIFSVKTR-VIFPVBQESA-N
XLogP1.10
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 23081208
tert-butyl 2-[[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate (CID 86719295) is tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(=O)[nH]c2c(N)ncnc21.
What is the InChIKey of tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is CBUCWKCIFSVKTR-VIFPVBQESA-N. The full InChI is InChI=1S/C15H22N6O3/c1-15(2,3)24-14(23)20-6-4-5-9(20)7-21-12-10(19-13(21)22)11(16)17-8-18-12/h8-9H,4-7H2,1-3H3,(H,19,22)(H2,16,17,18)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86719295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).