tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate

C22H36N2O2 — CID 177041143

IUPACtert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate
SMILESCC(CCC(CC(C)(C)C)c1ccnc2c1CCN2)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N2O2/c1-15(20(25)26-22(5,6)7)8-9-16(14-21(2,3)4)17-10-12-23-19-18(17)11-13-24-19/h10,12,15-16H,8-9,11,13-14H2,1-7H3,(H,23,24)
InChIKeyURQJIHOYWCYNOG-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate

tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate (PubChem CID 177041143) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate.

Molecular Properties

Compound Nametert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate
PubChem CID177041143
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Nametert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate
SMILESCC(CCC(CC(C)(C)C)c1ccnc2c1CCN2)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36N2O2/c1-15(20(25)26-22(5,6)7)8-9-16(14-21(2,3)4)17-10-12-23-19-18(17)11-13-24-19/h10,12,15-16H,8-9,11,13-14H2,1-7H3,(H,23,24)
InChIKeyURQJIHOYWCYNOG-UHFFFAOYSA-N
XLogP5.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate 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

tert-butyl 4-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(propyl)amino]-2-ethylbutanoate
CID 177040363
tert-butyl N-[1-[2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl(methyl)amino]propan-2-yl]-N-propan-2-ylcarbamate
CID 177041067
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate
CID 118104955
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl (2S)-4-hydrazinyl-2-methylbutanoate
CID 118703214
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
3-amino-5,5-dimethyl-1-(4-propan-2-yloxyphenyl)hexan-1-one
CID 116614614
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
tert-butyl 4-hydrazinyl-2-methylbutanoate;hydrochloride
CID 118703211
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
CID 66337615
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate?
The IUPAC name of tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate (CID 177041143) is tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate.
What is the SMILES notation for tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate?
The canonical SMILES for tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate is CC(CCC(CC(C)(C)C)c1ccnc2c1CCN2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate?
The InChIKey is URQJIHOYWCYNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-15(20(25)26-22(5,6)7)8-9-16(14-21(2,3)4)17-10-12-23-19-18(17)11-13-24-19/h10,12,15-16H,8-9,11,13-14H2,1-7H3,(H,23,24).
What are the key properties of tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate?
tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate has a molecular weight of 360.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,7,7-trimethyloctanoate is sourced from PubChem (CID 177041143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).