methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate

C25H23NO5 — CID 3247229

IUPACmethyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
SMILESC=C1C(=O)C=C2CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]12
InChIInChI=1S/C25H23NO5/c1-16-21(27)13-19-15-26(23(28)18-7-5-4-6-8-18)25(22(16)19,24(29)31-3)14-17-9-11-20(30-2)12-10-17/h4-13,22H,1,14-15H2,2-3H3/t22-,25+/m0/s1
InChIKeyRGTWFRXCPCACFQ-WIOPSUGQSA-N
MW417.46 g/mol
LogP2.99
Rot. Bonds5

About methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate

methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 3247229) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID3247229
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Namemethyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
SMILESC=C1C(=O)C=C2CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]12
InChIInChI=1S/C25H23NO5/c1-16-21(27)13-19-15-26(23(28)18-7-5-4-6-8-18)25(22(16)19,24(29)31-3)14-17-9-11-20(30-2)12-10-17/h4-13,22H,1,14-15H2,2-3H3/t22-,25+/m0/s1
InChIKeyRGTWFRXCPCACFQ-WIOPSUGQSA-N
XLogP2.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate (CID 3247229) is methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate is C=C1C(=O)C=C2CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]12.
What is the InChIKey of methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is RGTWFRXCPCACFQ-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H23NO5/c1-16-21(27)13-19-15-26(23(28)18-7-5-4-6-8-18)25(22(16)19,24(29)31-3)14-17-9-11-20(30-2)12-10-17/h4-13,22H,1,14-15H2,2-3H3/t22-,25+/m0/s1.
What are the key properties of methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR)-2-benzoyl-3-[(4-methoxyphenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 3247229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).