tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

C12H20F2N2O2 — CID 162342346

IUPACtert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]2C(F)(F)C1
InChIInChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-6-8-4-15-5-9(8)12(13,14)7-16/h8-9,15H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyFADKNZQIMMKCHL-IUCAKERBSA-N
MW262.30 g/mol
LogP1.71
Rot. Bonds

About tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 162342346) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID162342346
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Nametert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]2C(F)(F)C1
InChIInChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-6-8-4-15-5-9(8)12(13,14)7-16/h8-9,15H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyFADKNZQIMMKCHL-IUCAKERBSA-N
XLogP1.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 162342346) is tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]2C(F)(F)C1.
What is the InChIKey of tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is FADKNZQIMMKCHL-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-6-8-4-15-5-9(8)12(13,14)7-16/h8-9,15H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aR)-7,7-difluoro-2,3,3a,4,6,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 162342346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).