ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate

C22H18FNO4 — CID 102292561

IUPACethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H18FNO4/c1-2-28-22(27)17-12-16-19(18(17)13-8-10-14(23)11-9-13)21(26)24(20(16)25)15-6-4-3-5-7-15/h3-12,16,18-19H,2H2,1H3/t16-,18-,19-/m0/s1
InChIKeySHXINJWQNIKLEK-WDSOQIARSA-N
MW379.39 g/mol
LogP3.22
Rot. Bonds4

About ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate

ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate (PubChem CID 102292561) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate
PubChem CID102292561
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Nameethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H18FNO4/c1-2-28-22(27)17-12-16-19(18(17)13-8-10-14(23)11-9-13)21(26)24(20(16)25)15-6-4-3-5-7-15/h3-12,16,18-19H,2H2,1H3/t16-,18-,19-/m0/s1
InChIKeySHXINJWQNIKLEK-WDSOQIARSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)-1-(3-methylphenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920424
1-(3-fluorophenyl)-4-phenyl-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4901500
4-(4-ethylphenyl)-1-(3-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294745
1-(4-fluorophenyl)-4-phenyl-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920462
4-(4-fluorophenyl)-1-phenyl-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920415
Ethyl 1,14-dimethyl-4,10-bis(2-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate
CID 3114536
1,4-bis(4-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920460
Ethyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluoroanilino)but-2-enoate
CID 3837617
4-(4-ethylphenyl)-1-(4-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920461
1-(4-ethylphenyl)-4-(4-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294776
4-(2-fluorophenyl)-1-phenyl-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920418
methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
CID 57407613

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate?
The IUPAC name of ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate (CID 102292561) is ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate?
The canonical SMILES for ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate is CCOC(=O)C1=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate?
The InChIKey is SHXINJWQNIKLEK-WDSOQIARSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-2-28-22(27)17-12-16-19(18(17)13-8-10-14(23)11-9-13)21(26)24(20(16)25)15-6-4-3-5-7-15/h3-12,16,18-19H,2H2,1H3/t16-,18-,19-/m0/s1.
What are the key properties of ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate?
ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,6aS)-4-(4-fluorophenyl)-1,3-dioxo-2-phenyl-4,6a-dihydro-3aH-cyclopenta[c]pyrrole-5-carboxylate is sourced from PubChem (CID 102292561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).