tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

C17H21N3O2 — CID 142580277

IUPACtert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3(C#N)CCC3)ccc21
InChIInChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)20-10-7-12-13(20)5-6-14(19-12)17(11-18)8-4-9-17/h5-6H,4,7-10H2,1-3H3
InChIKeyHIGHMWGRVQKNNT-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 142580277) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID142580277
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3(C#N)CCC3)ccc21
InChIInChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)20-10-7-12-13(20)5-6-14(19-12)17(11-18)8-4-9-17/h5-6H,4,7-10H2,1-3H3
InChIKeyHIGHMWGRVQKNNT-UHFFFAOYSA-N
XLogP3.32
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid
CID 155093194
tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 155390611
tert-butyl 2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 59566496
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]propanedioic acid
CID 155390785
tert-butyl 6-[3-[(4-fluorophenyl)carbamoyl]oxetan-3-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 155093209
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 159562542
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
6-(1-cyanocyclobutyl)pyridine-3-carboxylic acid
CID 171935334
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (CID 142580277) is tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C3(C#N)CCC3)ccc21.
What is the InChIKey of tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is HIGHMWGRVQKNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-16(2,3)22-15(21)20-10-7-12-13(20)5-6-14(19-12)17(11-18)8-4-9-17/h5-6H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 299.37 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-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 142580277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).