tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate

C15H20F2N6O3 — CID 71457543

IUPACtert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)CC(F)(F)[C@@H]1n1cnc2ncnc(N)c21
InChIInChI=1S/C15H20F2N6O3/c1-14(2,3)26-13(25)23-8(5-24)4-15(16,17)12(23)22-7-21-11-9(22)10(18)19-6-20-11/h6-8,12,24H,4-5H2,1-3H3,(H2,18,19,20)/t8-,12+/m0/s1
InChIKeyIVEVOTCSCQMNGL-QPUJVOFHSA-N
MW370.36 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 71457543) has the molecular formula C15H20F2N6O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID71457543
Molecular FormulaC15H20F2N6O3
Molecular Weight370.36 g/mol
Exact Mass370.16
IUPAC Nametert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)CC(F)(F)[C@@H]1n1cnc2ncnc(N)c21
InChIInChI=1S/C15H20F2N6O3/c1-14(2,3)26-13(25)23-8(5-24)4-15(16,17)12(23)22-7-21-11-9(22)10(18)19-6-20-11/h6-8,12,24H,4-5H2,1-3H3,(H2,18,19,20)/t8-,12+/m0/s1
InChIKeyIVEVOTCSCQMNGL-QPUJVOFHSA-N
XLogP1.54
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 71457543) is tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO)CC(F)(F)[C@@H]1n1cnc2ncnc(N)c21.
What is the InChIKey of tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is IVEVOTCSCQMNGL-QPUJVOFHSA-N. The full InChI is InChI=1S/C15H20F2N6O3/c1-14(2,3)26-13(25)23-8(5-24)4-15(16,17)12(23)22-7-21-11-9(22)10(18)19-6-20-11/h6-8,12,24H,4-5H2,1-3H3,(H2,18,19,20)/t8-,12+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71457543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).