tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C11H16F2N2O3 — CID 99725778

IUPACtert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(F)CNC(=O)[C@@]2(F)C1
InChIInChI=1S/C11H16F2N2O3/c1-9(2,3)18-8(17)15-5-10(12)4-14-7(16)11(10,13)6-15/h4-6H2,1-3H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyQBQGNFQKFWHAPR-QWRGUYRKSA-N
MW262.26 g/mol
LogP0.78
Rot. Bonds

About tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 99725778) has the molecular formula C11H16F2N2O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID99725778
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Nametert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(F)CNC(=O)[C@@]2(F)C1
InChIInChI=1S/C11H16F2N2O3/c1-9(2,3)18-8(17)15-5-10(12)4-14-7(16)11(10,13)6-15/h4-6H2,1-3H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyQBQGNFQKFWHAPR-QWRGUYRKSA-N
XLogP0.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl (5S)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 86330800
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 86326950
tert-butyl 4-iodospiro[1,2-dihydroindole-3,3'-azetidine]-1'-carboxylate
CID 169434669
tert-butyl 3,3-dimethyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 59373529
tert-butyl 1-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 45074355
tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde
CID 165071041
bis(tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 50902214
tert-butyl (5Z)-5-hydroxyimino-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 126662052
tert-butyl 4-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 82387927
tert-butyl 7-methyl-5-oxo-2-azaspiro[3.4]octane-2-carboxylate
CID 170352267

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 99725778) is tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(F)CNC(=O)[C@@]2(F)C1.
What is the InChIKey of tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is QBQGNFQKFWHAPR-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16F2N2O3/c1-9(2,3)18-8(17)15-5-10(12)4-14-7(16)11(10,13)6-15/h4-6H2,1-3H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-3a,6a-difluoro-3-oxo-1,2,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 99725778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).