tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate

C23H34N6O4 — CID 90166625

IUPACtert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(C(=O)NC2CCCCC2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C23H34N6O4/c1-5-29-18-17(27-19(29)20(30)26-15-9-7-6-8-10-15)21(25-14-24-18)32-16-11-12-28(13-16)22(31)33-23(2,3)4/h14-16H,5-13H2,1-4H3,(H,26,30)/t16-/m0/s1
InChIKeyUYNAWDHYQIHFRN-INIZCTEOSA-N
MW458.56 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 90166625) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID90166625
Molecular FormulaC23H34N6O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Nametert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(C(=O)NC2CCCCC2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C23H34N6O4/c1-5-29-18-17(27-19(29)20(30)26-15-9-7-6-8-10-15)21(25-14-24-18)32-16-11-12-28(13-16)22(31)33-23(2,3)4/h14-16H,5-13H2,1-4H3,(H,26,30)/t16-/m0/s1
InChIKeyUYNAWDHYQIHFRN-INIZCTEOSA-N
XLogP3.30
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 90166625) is tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1c(C(=O)NC2CCCCC2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is UYNAWDHYQIHFRN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H34N6O4/c1-5-29-18-17(27-19(29)20(30)26-15-9-7-6-8-10-15)21(25-14-24-18)32-16-11-12-28(13-16)22(31)33-23(2,3)4/h14-16H,5-13H2,1-4H3,(H,26,30)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[8-(cyclohexylcarbamoyl)-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90166625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).