tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate

C17H22FN3O2 — CID 166067218

IUPACtert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(n2ccc3cc(F)cnc32)C1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)20(4)13-8-14(9-13)21-6-5-11-7-12(18)10-19-15(11)21/h5-7,10,13-14H,8-9H2,1-4H3
InChIKeyVOTMDEVTEZRSDM-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate

tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate (PubChem CID 166067218) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
PubChem CID166067218
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Nametert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(n2ccc3cc(F)cnc32)C1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)20(4)13-8-14(9-13)21-6-5-11-7-12(18)10-19-15(11)21/h5-7,10,13-14H,8-9H2,1-4H3
InChIKeyVOTMDEVTEZRSDM-UHFFFAOYSA-N
XLogP3.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate (CID 166067218) is tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CC(n2ccc3cc(F)cnc32)C1.
What is the InChIKey of tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate?
The InChIKey is VOTMDEVTEZRSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)20(4)13-8-14(9-13)21-6-5-11-7-12(18)10-19-15(11)21/h5-7,10,13-14H,8-9H2,1-4H3.
What are the key properties of tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate?
tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate has a molecular weight of 319.38 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate is sourced from PubChem (CID 166067218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).