methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C28H29FN2O6 — CID 3247167

IUPACmethyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIInChI=1S/C28H29FN2O6/c1-30(2)26(35)23(33)14-21-22(32)13-19-16-31(25(34)18-7-5-4-6-8-18)28(24(19)21,27(36)37-3)15-17-9-11-20(29)12-10-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21+,24+,28+/m0/s1
InChIKeyXLZCJEJIXUURDA-AMOYWPTFSA-N
MW508.55 g/mol
LogP2.30
Rot. Bonds7

About methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 3247167) has the molecular formula C28H29FN2O6 and a molecular weight of 508.55 g/mol. Its IUPAC name is methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID3247167
Molecular FormulaC28H29FN2O6
Molecular Weight508.55 g/mol
Exact Mass508.20
IUPAC Namemethyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIInChI=1S/C28H29FN2O6/c1-30(2)26(35)23(33)14-21-22(32)13-19-16-31(25(34)18-7-5-4-6-8-18)28(24(19)21,27(36)37-3)15-17-9-11-20(29)12-10-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21+,24+,28+/m0/s1
InChIKeyXLZCJEJIXUURDA-AMOYWPTFSA-N
XLogP2.30
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 3247167) is methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is XLZCJEJIXUURDA-AMOYWPTFSA-N. The full InChI is InChI=1S/C28H29FN2O6/c1-30(2)26(35)23(33)14-21-22(32)13-19-16-31(25(34)18-7-5-4-6-8-18)28(24(19)21,27(36)37-3)15-17-9-11-20(29)12-10-17/h4-12,19,21,24H,13-16H2,1-3H3/t19-,21+,24+,28+/m0/s1.
What are the key properties of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,4S,6aR)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 3247167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).