methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate

C24H20FNO4 — CID 50919301

IUPACmethyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate
SMILESC=C1C(=O)CC2=C1[C@](Cc1ccc(F)cc1)(C(=O)OC)N(C(=O)c1ccccc1)C2
InChIInChI=1S/C24H20FNO4/c1-15-20(27)12-18-14-26(22(28)17-6-4-3-5-7-17)24(21(15)18,23(29)30-2)13-16-8-10-19(25)11-9-16/h3-11H,1,12-14H2,2H3/t24-/m1/s1
InChIKeyBXZQMUWEGQLDFP-XMMPIXPASA-N
MW405.43 g/mol
LogP3.26
Rot. Bonds4

About methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate

methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 50919301) has the molecular formula C24H20FNO4 and a molecular weight of 405.43 g/mol. Its IUPAC name is methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID50919301
Molecular FormulaC24H20FNO4
Molecular Weight405.43 g/mol
Exact Mass405.14
IUPAC Namemethyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate
SMILESC=C1C(=O)CC2=C1[C@](Cc1ccc(F)cc1)(C(=O)OC)N(C(=O)c1ccccc1)C2
InChIInChI=1S/C24H20FNO4/c1-15-20(27)12-18-14-26(22(28)17-6-4-3-5-7-17)24(21(15)18,23(29)30-2)13-16-8-10-19(25)11-9-16/h3-11H,1,12-14H2,2H3/t24-/m1/s1
InChIKeyBXZQMUWEGQLDFP-XMMPIXPASA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate (CID 50919301) is methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate is C=C1C(=O)CC2=C1[C@](Cc1ccc(F)cc1)(C(=O)OC)N(C(=O)c1ccccc1)C2.
What is the InChIKey of methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is BXZQMUWEGQLDFP-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20FNO4/c1-15-20(27)12-18-14-26(22(28)17-6-4-3-5-7-17)24(21(15)18,23(29)30-2)13-16-8-10-19(25)11-9-16/h3-11H,1,12-14H2,2H3/t24-/m1/s1.
What are the key properties of methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,6-dihydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 50919301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).