tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate

C18H20FN3O3 — CID 155699696

IUPACtert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2Cc3ccc4[nH]cc(F)c4c3C2=O)C1
InChIInChI=1S/C18H20FN3O3/c1-18(2,3)25-17(24)21-8-11(9-21)22-7-10-4-5-13-15(12(19)6-20-13)14(10)16(22)23/h4-6,11,20H,7-9H2,1-3H3
InChIKeyZTHRLICALIKZGV-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.88
Rot. Bonds1

About tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate

tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate (PubChem CID 155699696) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate
PubChem CID155699696
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Nametert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2Cc3ccc4[nH]cc(F)c4c3C2=O)C1
InChIInChI=1S/C18H20FN3O3/c1-18(2,3)25-17(24)21-8-11(9-21)22-7-10-4-5-13-15(12(19)6-20-13)14(10)16(22)23/h4-6,11,20H,7-9H2,1-3H3
InChIKeyZTHRLICALIKZGV-UHFFFAOYSA-N
XLogP2.88
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate
CID 124567123
tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 68951813
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 4-(3,4-dimethyl-1H-indol-5-yl)piperidine-1-carboxylate
CID 142594147
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-[6-(3-hydroxynaphthalen-1-yl)-3-oxo-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 134413097
tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
CID 142381656
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)azetidine-1-carboxylate
CID 168683864
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate (CID 155699696) is tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2Cc3ccc4[nH]cc(F)c4c3C2=O)C1.
What is the InChIKey of tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate?
The InChIKey is ZTHRLICALIKZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-18(2,3)25-17(24)21-8-11(9-21)22-7-10-4-5-13-15(12(19)6-20-13)14(10)16(22)23/h4-6,11,20H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate?
tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-fluoro-1-oxo-3,6-dihydropyrrolo[3,4-e]indol-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 155699696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).