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

C30H34F2N2O4 — CID 126292828

IUPACmethyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(C3CCC(C(C)(C)C)CC3)C(=O)[C@H]21
InChIInChI=1S/C30H34F2N2O4/c1-29(2,3)17-9-15-22(16-10-17)34-26(35)23-24(27(34)36)30(33-25(23)28(37)38-4,18-5-11-20(31)12-6-18)19-7-13-21(32)14-8-19/h5-8,11-14,17,22-25,33H,9-10,15-16H2,1-4H3/t17?,22?,23-,24+,25-/m1/s1
InChIKeyZGUBYCBZQQWVPF-AVFLBYNRSA-N
MW524.61 g/mol
LogP4.56
Rot. Bonds4

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

methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 126292828) has the molecular formula C30H34F2N2O4 and a molecular weight of 524.61 g/mol. Its IUPAC name is methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID126292828
Molecular FormulaC30H34F2N2O4
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Namemethyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(C3CCC(C(C)(C)C)CC3)C(=O)[C@H]21
InChIInChI=1S/C30H34F2N2O4/c1-29(2,3)17-9-15-22(16-10-17)34-26(35)23-24(27(34)36)30(33-25(23)28(37)38-4,18-5-11-20(31)12-6-18)19-7-13-21(32)14-8-19/h5-8,11-14,17,22-25,33H,9-10,15-16H2,1-4H3/t17?,22?,23-,24+,25-/m1/s1
InChIKeyZGUBYCBZQQWVPF-AVFLBYNRSA-N
XLogP4.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-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,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 126292828) is methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(C3CCC(C(C)(C)C)CC3)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is ZGUBYCBZQQWVPF-AVFLBYNRSA-N. The full InChI is InChI=1S/C30H34F2N2O4/c1-29(2,3)17-9-15-22(16-10-17)34-26(35)23-24(27(34)36)30(33-25(23)28(37)38-4,18-5-11-20(31)12-6-18)19-7-13-21(32)14-8-19/h5-8,11-14,17,22-25,33H,9-10,15-16H2,1-4H3/t17?,22?,23-,24+,25-/m1/s1.
What are the key properties of methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,6aR)-5-(4-tert-butylcyclohexyl)-3,3-bis(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 126292828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).