methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C31H34N2O7 — CID 3247155

IUPACmethyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIInChI=1S/C31H34N2O7/c1-39-23-12-10-20(11-13-23)18-31(30(38)40-2)27-22(19-33(31)28(36)21-8-4-3-5-9-21)16-25(34)24(27)17-26(35)29(37)32-14-6-7-15-32/h3-5,8-13,22,24,27H,6-7,14-19H2,1-2H3/t22-,24+,27+,31+/m0/s1
InChIKeyFUOZZSMWBZCJBY-BRXNTPPASA-N
MW546.62 g/mol
LogP2.71
Rot. Bonds8

About methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 3247155) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)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-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID3247155
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Namemethyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIInChI=1S/C31H34N2O7/c1-39-23-12-10-20(11-13-23)18-31(30(38)40-2)27-22(19-33(31)28(36)21-8-4-3-5-9-21)16-25(34)24(27)17-26(35)29(37)32-14-6-7-15-32/h3-5,8-13,22,24,27H,6-7,14-19H2,1-2H3/t22-,24+,27+,31+/m0/s1
InChIKeyFUOZZSMWBZCJBY-BRXNTPPASA-N
XLogP2.71
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)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-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)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-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 3247155) is methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)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-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)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-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is FUOZZSMWBZCJBY-BRXNTPPASA-N. The full InChI is InChI=1S/C31H34N2O7/c1-39-23-12-10-20(11-13-23)18-31(30(38)40-2)27-22(19-33(31)28(36)21-8-4-3-5-9-21)16-25(34)24(27)17-26(35)29(37)32-14-6-7-15-32/h3-5,8-13,22,24,27H,6-7,14-19H2,1-2H3/t22-,24+,27+,31+/m0/s1.
What are the key properties of methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,4S,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 3247155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).