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

C18H23BrN4O2 — CID 86584383

IUPACtert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(c3cnc(Br)c(CC#N)c3)C[C@@H]21
InChIInChI=1S/C18H23BrN4O2/c1-18(2,3)25-17(24)23-7-5-13-10-22(11-15(13)23)14-8-12(4-6-20)16(19)21-9-14/h8-9,13,15H,4-5,7,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyFIZOWWBFEGECBI-HIFRSBDPSA-N
MW407.31 g/mol
LogP3.36
Rot. Bonds2

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

tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 86584383) has the molecular formula C18H23BrN4O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
PubChem CID86584383
Molecular FormulaC18H23BrN4O2
Molecular Weight407.31 g/mol
Exact Mass406.10
IUPAC Nametert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(c3cnc(Br)c(CC#N)c3)C[C@@H]21
InChIInChI=1S/C18H23BrN4O2/c1-18(2,3)25-17(24)23-7-5-13-10-22(11-15(13)23)14-8-12(4-6-20)16(19)21-9-14/h8-9,13,15H,4-5,7,10-11H2,1-3H3/t13-,15+/m1/s1
InChIKeyFIZOWWBFEGECBI-HIFRSBDPSA-N
XLogP3.36
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

tert-butyl (3aR,6aR)-5-(2-bromo-4-chlorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961242
tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 90936873
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl (3aR,6aR)-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 66846748
tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126750089
tert-butyl 4-[5-[(2-chloro-4-pyridinyl)oxy]-3-cyano-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazine-1-carboxylate
CID 90301463
tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68728985
tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
(3aR,6aR)-5-[6-bromo-5-(methoxymethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;(E)-but-2-enedioic acid
CID 86584385
tert-butyl 3-(6-fluoroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 67983619
tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 87137572
3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 158454131

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 86584383) is tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3cnc(Br)c(CC#N)c3)C[C@@H]21.
What is the InChIKey of tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The InChIKey is FIZOWWBFEGECBI-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H23BrN4O2/c1-18(2,3)25-17(24)23-7-5-13-10-22(11-15(13)23)14-8-12(4-6-20)16(19)21-9-14/h8-9,13,15H,4-5,7,10-11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 407.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 86584383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).