tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate

C20H25N3O3 — CID 70874322

IUPACtert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(O)CC2c3ccccc3-c3cncn32)C1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)22-10-13(11-22)18(24)8-16-14-6-4-5-7-15(14)17-9-21-12-23(16)17/h4-7,9,12-13,16,18,24H,8,10-11H2,1-3H3
InChIKeyJBPRNRPMVKPCEG-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate

tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate (PubChem CID 70874322) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate
PubChem CID70874322
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nametert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(O)CC2c3ccccc3-c3cncn32)C1
InChIInChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)22-10-13(11-22)18(24)8-16-14-6-4-5-7-15(14)17-9-21-12-23(16)17/h4-7,9,12-13,16,18,24H,8,10-11H2,1-3H3
InChIKeyJBPRNRPMVKPCEG-UHFFFAOYSA-N
XLogP3.07
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

trans-4-((1R)-2-((5S)-6-Fluoro-5H-imidazo(5,1-a)isoindol-5-yl)-1-hydroxyethyl)cyclohexanol
CID 70914230
Nlg919
CID 66558287
Acyl piperidine derivative 1
CID 70874141
(1~{r})-1-Cyclohexyl-2-[(5~{s})-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol
CID 70874783
4-(1,1-Difluoro-2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethyl)cyclohexan-1-ol
CID 118917109
1-Cyclohexyl-2-(10-fluoro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol
CID 118917121
1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
CID 129282689
Imidazoleisoindoles derivative 1
CID 122628163
US10233190, Example 1286
CID 66558197
2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 66558199
US10233190, Example 1374
CID 66558377
US10233190, Example 1385
CID 66558379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate (CID 70874322) is tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(O)CC2c3ccccc3-c3cncn32)C1.
What is the InChIKey of tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate?
The InChIKey is JBPRNRPMVKPCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,3)26-19(25)22-10-13(11-22)18(24)8-16-14-6-4-5-7-15(14)17-9-21-12-23(16)17/h4-7,9,12-13,16,18,24H,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate?
tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 70874322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).