tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C17H21F2NO2 — CID 11034228

IUPACtert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1ccc(F)c(F)c1)C2
InChIInChI=1S/C17H21F2NO2/c1-17(2,3)22-16(21)20-11-5-7-15(20)12(9-11)10-4-6-13(18)14(19)8-10/h4,6,8,11-12,15H,5,7,9H2,1-3H3/t11-,12+,15+/m0/s1
InChIKeyISUZAXHVEGADIC-YWPYICTPSA-N
MW309.36 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 11034228) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID11034228
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Nametert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1ccc(F)c(F)c1)C2
InChIInChI=1S/C17H21F2NO2/c1-17(2,3)22-16(21)20-11-5-7-15(20)12(9-11)10-4-6-13(18)14(19)8-10/h4,6,8,11-12,15H,5,7,9H2,1-3H3/t11-,12+,15+/m0/s1
InChIKeyISUZAXHVEGADIC-YWPYICTPSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-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-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
Tert-butyl 4,4-dimethyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 46904867
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700
tert-butyl 2-[(E)-2-(2-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 138973295
1-Boc-3-Phenyl-pyrrolidine
CID 11230388
Tert-butyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 46911902
tert-butyl (2R)-2-(4-fluorophenyl)-4-methylidenepyrrolidine-1-carboxylate
CID 101437315

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 11034228) is tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1ccc(F)c(F)c1)C2.
What is the InChIKey of tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is ISUZAXHVEGADIC-YWPYICTPSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-17(2,3)22-16(21)20-11-5-7-15(20)12(9-11)10-4-6-13(18)14(19)8-10/h4,6,8,11-12,15H,5,7,9H2,1-3H3/t11-,12+,15+/m0/s1.
What are the key properties of tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4S)-2-(3,4-difluorophenyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 11034228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).