tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

C17H25N3O2 — CID 162728712

IUPACtert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2nc(N3CCC3)ccc21
InChIInChI=1S/C17H25N3O2/c1-16(2,3)22-15(21)20-11-17(4,5)14-12(20)7-8-13(18-14)19-9-6-10-19/h7-8H,6,9-11H2,1-5H3
InChIKeyMEBWQBKYEJJZSK-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 162728712) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID162728712
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2nc(N3CCC3)ccc21
InChIInChI=1S/C17H25N3O2/c1-16(2,3)22-15(21)20-11-17(4,5)14-12(20)7-8-13(18-14)19-9-6-10-19/h7-8H,6,9-11H2,1-5H3
InChIKeyMEBWQBKYEJJZSK-UHFFFAOYSA-N
XLogP3.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (CID 162728712) is tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2nc(N3CCC3)ccc21.
What is the InChIKey of tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is MEBWQBKYEJJZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-16(2,3)22-15(21)20-11-17(4,5)14-12(20)7-8-13(18-14)19-9-6-10-19/h7-8H,6,9-11H2,1-5H3.
What are the key properties of tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(azetidin-1-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 162728712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).