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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Related Compounds

[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-methylcarbamic acid
CID 156565935
tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
CID 153321484
tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate
CID 71647287
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate
CID 167799954
tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate
CID 176681562
tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate
CID 139425835
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 103595911
tert-butyl N-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-N-methylcarbamate
CID 174271276
tert-butyl N-[1-[5-(4-fluorophenyl)-4,6-dimethylpyrimidin-2-yl]piperidin-4-yl]-N-methylcarbamate
CID 177361469
tert-butyl N-[(1S,3R)-3-(4-benzylpiperazin-1-yl)cyclopentyl]-N-methylcarbamate
CID 46175795
tert-butyl N-[(3S,4R)-4-fluoro-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 168978496

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).