tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene

C48H57Cl5N4O4 — CID 159716812

IUPACtert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene
SMILESCC(C)(C)OC(=O)N1CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2C1.CC(C)(C)OC(=O)N1CC2CNCC2C1.Clc1ccc(C(Cl)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H28Cl2N2O2.C13H9Cl3.C11H20N2O2/c1-24(2,3)30-23(29)28-14-18-12-27(13-19(18)15-28)22(16-4-8-20(25)9-5-16)17-6-10-21(26)11-7-17;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h4-11,18-19,22H,12-15H2,1-3H3;1-8,13H;8-9,12H,4-7H2,1-3H3
InChIKeyMZNOTIDYJLNYKP-UHFFFAOYSA-N
MW931.27 g/mol
LogP12.28
Rot. Bonds5

About tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene

tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene (PubChem CID 159716812) has the molecular formula C48H57Cl5N4O4 and a molecular weight of 931.27 g/mol. Its IUPAC name is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene.

Molecular Properties

Compound Nametert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene
PubChem CID159716812
Molecular FormulaC48H57Cl5N4O4
Molecular Weight931.27 g/mol
Exact Mass928.28
IUPAC Nametert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene
SMILESCC(C)(C)OC(=O)N1CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2C1.CC(C)(C)OC(=O)N1CC2CNCC2C1.Clc1ccc(C(Cl)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H28Cl2N2O2.C13H9Cl3.C11H20N2O2/c1-24(2,3)30-23(29)28-14-18-12-27(13-19(18)15-28)22(16-4-8-20(25)9-5-16)17-6-10-21(26)11-7-17;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h4-11,18-19,22H,12-15H2,1-3H3;1-8,13H;8-9,12H,4-7H2,1-3H3
InChIKeyMZNOTIDYJLNYKP-UHFFFAOYSA-N
XLogP12.28
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.27
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene?
The IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene (CID 159716812) is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene.
What is the SMILES notation for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene?
The canonical SMILES for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene is CC(C)(C)OC(=O)N1CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2C1.CC(C)(C)OC(=O)N1CC2CNCC2C1.Clc1ccc(C(Cl)c2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene?
The InChIKey is MZNOTIDYJLNYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2.C13H9Cl3.C11H20N2O2/c1-24(2,3)30-23(29)28-14-18-12-27(13-19(18)15-28)22(16-4-8-20(25)9-5-16)17-6-10-21(26)11-7-17;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h4-11,18-19,22H,12-15H2,1-3H3;1-8,13H;8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene?
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene has a molecular weight of 931.27 g/mol, XLogP of 12.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene is sourced from PubChem (CID 159716812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).