methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

C32H34F6N2O4 — CID 126309358

IUPACmethyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)[C@H]2C(=O)N(C3CCC(C(C)(C)C)CC3)C(=O)[C@@H]12
InChIInChI=1S/C32H34F6N2O4/c1-29(2,3)17-11-13-22(14-12-17)40-26(41)23-24(27(40)42)30(39-25(23)28(43)44-4,18-7-5-9-20(15-18)31(33,34)35)19-8-6-10-21(16-19)32(36,37)38/h5-10,15-17,22-25,39H,11-14H2,1-4H3/t17?,22?,23-,24-,25-/m1/s1
InChIKeyMECXVYKPCVBNLZ-FPMUQLDFSA-N
MW624.62 g/mol
LogP6.32
Rot. Bonds4

About methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 126309358) has the molecular formula C32H34F6N2O4 and a molecular weight of 624.62 g/mol. Its IUPAC name is methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID126309358
Molecular FormulaC32H34F6N2O4
Molecular Weight624.62 g/mol
Exact Mass624.24
IUPAC Namemethyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)[C@H]2C(=O)N(C3CCC(C(C)(C)C)CC3)C(=O)[C@@H]12
InChIInChI=1S/C32H34F6N2O4/c1-29(2,3)17-11-13-22(14-12-17)40-26(41)23-24(27(40)42)30(39-25(23)28(43)44-4,18-7-5-9-20(15-18)31(33,34)35)19-8-6-10-21(16-19)32(36,37)38/h5-10,15-17,22-25,39H,11-14H2,1-4H3/t17?,22?,23-,24-,25-/m1/s1
InChIKeyMECXVYKPCVBNLZ-FPMUQLDFSA-N
XLogP6.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 126309358) is methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1NC(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)[C@H]2C(=O)N(C3CCC(C(C)(C)C)CC3)C(=O)[C@@H]12.
What is the InChIKey of methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is MECXVYKPCVBNLZ-FPMUQLDFSA-N. The full InChI is InChI=1S/C32H34F6N2O4/c1-29(2,3)17-11-13-22(14-12-17)40-26(41)23-24(27(40)42)30(39-25(23)28(43)44-4,18-7-5-9-20(15-18)31(33,34)35)19-8-6-10-21(16-19)32(36,37)38/h5-10,15-17,22-25,39H,11-14H2,1-4H3/t17?,22?,23-,24-,25-/m1/s1.
What are the key properties of methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 624.62 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,6aR)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 126309358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).