tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C17H22BrFN2O2 — CID 170088283

IUPACtert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3cccc(Br)c3F)C[C@@H]2C1
InChIInChI=1S/C17H22BrFN2O2/c1-17(2,3)23-16(22)21-9-11-7-20(8-12(11)10-21)14-6-4-5-13(18)15(14)19/h4-6,11-12H,7-10H2,1-3H3/t11-,12+
InChIKeyUTBZVSZYHKOUOP-TXEJJXNPSA-N
MW385.28 g/mol
LogP3.89
Rot. Bonds1

About tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 170088283) has the molecular formula C17H22BrFN2O2 and a molecular weight of 385.28 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID170088283
Molecular FormulaC17H22BrFN2O2
Molecular Weight385.28 g/mol
Exact Mass384.08
IUPAC Nametert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3cccc(Br)c3F)C[C@@H]2C1
InChIInChI=1S/C17H22BrFN2O2/c1-17(2,3)23-16(22)21-9-11-7-20(8-12(11)10-21)14-6-4-5-13(18)15(14)19/h4-6,11-12H,7-10H2,1-3H3/t11-,12+
InChIKeyUTBZVSZYHKOUOP-TXEJJXNPSA-N
XLogP3.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl (3aR,6aS)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174181528
tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 123275123
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 3-[1-[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[cyclopropane-1,3'-indole]-4'-yl]azetidin-3-yl]azetidine-1-carboxylate;ethane
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tert-butyl 3-fluoroazetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 170088283) is tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(c3cccc(Br)c3F)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is UTBZVSZYHKOUOP-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H22BrFN2O2/c1-17(2,3)23-16(22)21-9-11-7-20(8-12(11)10-21)14-6-4-5-13(18)15(14)19/h4-6,11-12H,7-10H2,1-3H3/t11-,12+.
What are the key properties of tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 385.28 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 170088283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).