methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C30H29FN2O6 — CID 3247156

IUPACmethyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIInChI=1S/C30H29FN2O6/c1-39-29(38)30(17-19-9-11-22(31)12-10-19)26-21(18-33(30)27(36)20-7-3-2-4-8-20)15-24(34)23(26)16-25(35)28(37)32-13-5-6-14-32/h2-4,7-12,15,23,26H,5-6,13-14,16-18H2,1H3/t23-,26-,30-/m1/s1
InChIKeyYZYSUDWJVZGMMO-XUQXIDOOSA-N
MW532.57 g/mol
LogP2.76
Rot. Bonds7

About methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 3247156) has the molecular formula C30H29FN2O6 and a molecular weight of 532.57 g/mol. Its IUPAC name is methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID3247156
Molecular FormulaC30H29FN2O6
Molecular Weight532.57 g/mol
Exact Mass532.20
IUPAC Namemethyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIInChI=1S/C30H29FN2O6/c1-39-29(38)30(17-19-9-11-22(31)12-10-19)26-21(18-33(30)27(36)20-7-3-2-4-8-20)15-24(34)23(26)16-25(35)28(37)32-13-5-6-14-32/h2-4,7-12,15,23,26H,5-6,13-14,16-18H2,1H3/t23-,26-,30-/m1/s1
InChIKeyYZYSUDWJVZGMMO-XUQXIDOOSA-N
XLogP2.76
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 3247156) is methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is YZYSUDWJVZGMMO-XUQXIDOOSA-N. The full InChI is InChI=1S/C30H29FN2O6/c1-39-29(38)30(17-19-9-11-22(31)12-10-19)26-21(18-33(30)27(36)20-7-3-2-4-8-20)15-24(34)23(26)16-25(35)28(37)32-13-5-6-14-32/h2-4,7-12,15,23,26H,5-6,13-14,16-18H2,1H3/t23-,26-,30-/m1/s1.
What are the key properties of methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 532.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 3247156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).