tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate

C17H23N3O2 — CID 124566469

IUPACtert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2c[nH]c3ncccc23)C1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-9-5-6-12(11-20)14-10-19-15-13(14)7-4-8-18-15/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyCAXZIBFATHGURE-GFCCVEGCSA-N
MW301.39 g/mol
LogP3.68
Rot. Bonds1

About tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate

tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate (PubChem CID 124566469) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
PubChem CID124566469
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2c[nH]c3ncccc23)C1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-9-5-6-12(11-20)14-10-19-15-13(14)7-4-8-18-15/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyCAXZIBFATHGURE-GFCCVEGCSA-N
XLogP3.68
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate
CID 99635730
(1-methylpyrazol-3-yl)-[(3R)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 164634122
tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372994
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolidine-1-carbonyl fluoride
CID 89186227
5-methyl-5-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-2-one
CID 126830384
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 178068978
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl (3R)-3-[(3-hydroxy-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630690

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate (CID 124566469) is tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2c[nH]c3ncccc23)C1.
What is the InChIKey of tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate?
The InChIKey is CAXZIBFATHGURE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-9-5-6-12(11-20)14-10-19-15-13(14)7-4-8-18-15/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,18,19)/t12-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 124566469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).