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

C31H32N2O7 — CID 3247132

IUPACmethyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIInChI=1S/C31H32N2O7/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/h3-5,8-13,16,24,27H,6-7,14-15,17-19H2,1-2H3/t24-,27-,31-/m1/s1
InChIKeyOJVSSONHAYVTDZ-UEXRZGERSA-N
MW544.60 g/mol
LogP2.63
Rot. Bonds8

About methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 3247132) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID3247132
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Namemethyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIInChI=1S/C31H32N2O7/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/h3-5,8-13,16,24,27H,6-7,14-15,17-19H2,1-2H3/t24-,27-,31-/m1/s1
InChIKeyOJVSSONHAYVTDZ-UEXRZGERSA-N
XLogP2.63
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 3247132) is methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(OC)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-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is OJVSSONHAYVTDZ-UEXRZGERSA-N. The full InChI is InChI=1S/C31H32N2O7/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/h3-5,8-13,16,24,27H,6-7,14-15,17-19H2,1-2H3/t24-,27-,31-/m1/s1.
What are the key properties of methyl (3R,3aS,4S)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxyphenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 3247132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).