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

C29H34N6O3 — CID 86719294

IUPACtert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(=O)[nH]c2c(N(Cc3ccccc3)Cc3ccccc3)ncnc21
InChIInChI=1S/C29H34N6O3/c1-29(2,3)38-28(37)34-16-10-15-23(34)19-35-26-24(32-27(35)36)25(30-20-31-26)33(17-21-11-6-4-7-12-21)18-22-13-8-5-9-14-22/h4-9,11-14,20,23H,10,15-19H2,1-3H3,(H,32,36)/t23-/m0/s1
InChIKeyWYIUFWICWFJUOR-QHCPKHFHSA-N
MW514.63 g/mol
LogP4.73
Rot. Bonds7

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

tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 86719294) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID86719294
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Nametert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(=O)[nH]c2c(N(Cc3ccccc3)Cc3ccccc3)ncnc21
InChIInChI=1S/C29H34N6O3/c1-29(2,3)38-28(37)34-16-10-15-23(34)19-35-26-24(32-27(35)36)25(30-20-31-26)33(17-21-11-6-4-7-12-21)18-22-13-8-5-9-14-22/h4-9,11-14,20,23H,10,15-19H2,1-3H3,(H,32,36)/t23-/m0/s1
InChIKeyWYIUFWICWFJUOR-QHCPKHFHSA-N
XLogP4.73
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate
CID 86719295
tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 145271438
tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 145271390
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
CID 71014270
tert-butyl 4-[[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 157303397
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate (CID 86719294) is tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1Cn1c(=O)[nH]c2c(N(Cc3ccccc3)Cc3ccccc3)ncnc21.
What is the InChIKey of tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WYIUFWICWFJUOR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-29(2,3)38-28(37)34-16-10-15-23(34)19-35-26-24(32-27(35)36)25(30-20-31-26)33(17-21-11-6-4-7-12-21)18-22-13-8-5-9-14-22/h4-9,11-14,20,23H,10,15-19H2,1-3H3,(H,32,36)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86719294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).