[(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate

C15H21N5O2 — CID 172749320

IUPAC[(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate
SMILESCC(=O)ON1CCC[C@H]1n1cnc2cnc(C(C)(C)C)nc21
InChIInChI=1S/C15H21N5O2/c1-10(21)22-20-7-5-6-12(20)19-9-17-11-8-16-14(15(2,3)4)18-13(11)19/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyKDSDLHVEUZOWDB-LBPRGKRZSA-N
MW303.37 g/mol
LogP2.20
Rot. Bonds2

About [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate

[(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate (PubChem CID 172749320) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate.

Molecular Properties

Compound Name[(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate
PubChem CID172749320
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name[(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate
SMILESCC(=O)ON1CCC[C@H]1n1cnc2cnc(C(C)(C)C)nc21
InChIInChI=1S/C15H21N5O2/c1-10(21)22-20-7-5-6-12(20)19-9-17-11-8-16-14(15(2,3)4)18-13(11)19/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyKDSDLHVEUZOWDB-LBPRGKRZSA-N
XLogP2.20
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate?
The IUPAC name of [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate (CID 172749320) is [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate.
What is the SMILES notation for [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate?
The canonical SMILES for [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate is CC(=O)ON1CCC[C@H]1n1cnc2cnc(C(C)(C)C)nc21.
What is the InChIKey of [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate?
The InChIKey is KDSDLHVEUZOWDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-10(21)22-20-7-5-6-12(20)19-9-17-11-8-16-14(15(2,3)4)18-13(11)19/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1.
What are the key properties of [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate?
[(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate has a molecular weight of 303.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-tert-butylpurin-9-yl)pyrrolidin-1-yl] acetate is sourced from PubChem (CID 172749320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).