tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

C21H27FN2O2 — CID 155417792

IUPACtert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)C2=NC=C(Cc3ccc(F)cc3)CC21
InChIInChI=1S/C21H27FN2O2/c1-20(2,3)26-19(25)24-13-21(4,5)18-17(24)11-15(12-23-18)10-14-6-8-16(22)9-7-14/h6-9,12,17H,10-11,13H2,1-5H3
InChIKeyFXYNYZGNTAWEAS-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.74
Rot. Bonds2

About tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 155417792) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID155417792
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Nametert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)C2=NC=C(Cc3ccc(F)cc3)CC21
InChIInChI=1S/C21H27FN2O2/c1-20(2,3)26-19(25)24-13-21(4,5)18-17(24)11-15(12-23-18)10-14-6-8-16(22)9-7-14/h6-9,12,17H,10-11,13H2,1-5H3
InChIKeyFXYNYZGNTAWEAS-UHFFFAOYSA-N
XLogP4.74
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (CID 155417792) is tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)C2=NC=C(Cc3ccc(F)cc3)CC21.
What is the InChIKey of tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is FXYNYZGNTAWEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-20(2,3)26-19(25)24-13-21(4,5)18-17(24)11-15(12-23-18)10-14-6-8-16(22)9-7-14/h6-9,12,17H,10-11,13H2,1-5H3.
What are the key properties of tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 155417792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).