butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C17H23BrN2O2 — CID 142720703

IUPACbutyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCCCCOC(=O)N1CC2CCN(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C17H23BrN2O2/c1-2-3-10-22-17(21)19-11-13-8-9-20(16(13)12-19)15-6-4-14(18)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3
InChIKeyXVGUHMMPLYXFSY-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.90
Rot. Bonds4

About butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 142720703) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebutyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID142720703
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Namebutyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCCCCOC(=O)N1CC2CCN(c3ccc(Br)cc3)C2C1
InChIInChI=1S/C17H23BrN2O2/c1-2-3-10-22-17(21)19-11-13-8-9-20(16(13)12-19)15-6-4-14(18)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3
InChIKeyXVGUHMMPLYXFSY-UHFFFAOYSA-N
XLogP3.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

butyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 151208440
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 175809562
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate
CID 118417375
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate
CID 91721746

Frequently Asked Questions

What is the IUPAC name of butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 142720703) is butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CCCCOC(=O)N1CC2CCN(c3ccc(Br)cc3)C2C1.
What is the InChIKey of butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is XVGUHMMPLYXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-2-3-10-22-17(21)19-11-13-8-9-20(16(13)12-19)15-6-4-14(18)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3.
What are the key properties of butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 367.29 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 142720703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).