tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

C21H32N6O3 — CID 90166515

IUPACtert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(N2CCC(C)C2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C21H32N6O3/c1-6-27-17-16(24-19(27)25-9-7-14(2)11-25)18(23-13-22-17)29-15-8-10-26(12-15)20(28)30-21(3,4)5/h13-15H,6-12H2,1-5H3/t14?,15-/m0/s1
InChIKeyUUUYQSZOXLWCMJ-LOACHALJSA-N
MW416.53 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 90166515) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID90166515
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Nametert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(N2CCC(C)C2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C21H32N6O3/c1-6-27-17-16(24-19(27)25-9-7-14(2)11-25)18(23-13-22-17)29-15-8-10-26(12-15)20(28)30-21(3,4)5/h13-15H,6-12H2,1-5H3/t14?,15-/m0/s1
InChIKeyUUUYQSZOXLWCMJ-LOACHALJSA-N
XLogP3.08
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate (CID 90166515) is tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is CCn1c(N2CCC(C)C2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is UUUYQSZOXLWCMJ-LOACHALJSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-6-27-17-16(24-19(27)25-9-7-14(2)11-25)18(23-13-22-17)29-15-8-10-26(12-15)20(28)30-21(3,4)5/h13-15H,6-12H2,1-5H3/t14?,15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[9-ethyl-8-(3-methylpyrrolidin-1-yl)purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90166515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).