tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate

C12H18N2O2 — CID 83670553

IUPACtert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c1CNCC2
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h5,7,13H,4,6,8H2,1-3H3
InChIKeyPBKDBLUHEXVHTM-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.92
Rot. Bonds

About tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 83670553) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID83670553
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nametert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c1CNCC2
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h5,7,13H,4,6,8H2,1-3H3
InChIKeyPBKDBLUHEXVHTM-UHFFFAOYSA-N
XLogP1.92
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate (CID 83670553) is tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c1CNCC2.
What is the InChIKey of tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is PBKDBLUHEXVHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h5,7,13H,4,6,8H2,1-3H3.
What are the key properties of tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5,6,7-tetrahydropyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 83670553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).