tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C12H19F2NO2 — CID 90224767

IUPACtert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(F)(F)CC2C1
InChIInChI=1S/C12H19F2NO2/c1-11(2,3)17-10(16)15-6-8-4-12(13,14)5-9(8)7-15/h8-9H,4-7H2,1-3H3
InChIKeyOFBZVNZTLZMPMB-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.90
Rot. Bonds

About tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 90224767) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID90224767
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Nametert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(F)(F)CC2C1
InChIInChI=1S/C12H19F2NO2/c1-11(2,3)17-10(16)15-6-8-4-12(13,14)5-9(8)7-15/h8-9H,4-7H2,1-3H3
InChIKeyOFBZVNZTLZMPMB-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-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

tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 7-fluoro-9-hydroxy-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050803
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3'-formylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclobutane]-2-carboxylate
CID 23565404
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 171713534
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 90224767) is tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(F)(F)CC2C1.
What is the InChIKey of tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is OFBZVNZTLZMPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-11(2,3)17-10(16)15-6-8-4-12(13,14)5-9(8)7-15/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 247.28 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 90224767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).