methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C23H21BrClNO4 — CID 134954030

IUPACmethyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)[C@@](C)(Cc3cccc(Br)c3)C(=O)[C@@H]21
InChIInChI=1S/C23H21BrClNO4/c1-23(11-12-4-3-5-14(24)10-12)20(27)16-17(21(23)28)19(22(29)30-2)26-18(16)13-6-8-15(25)9-7-13/h3-10,16-19,26H,11H2,1-2H3/t16-,17+,18-,19-,23-/m1/s1
InChIKeyKGPHHXDGCKWWBY-MXBGAEMTSA-N
MW490.78 g/mol
LogP3.92
Rot. Bonds4

About methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 134954030) has the molecular formula C23H21BrClNO4 and a molecular weight of 490.78 g/mol. Its IUPAC name is methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID134954030
Molecular FormulaC23H21BrClNO4
Molecular Weight490.78 g/mol
Exact Mass489.03
IUPAC Namemethyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)[C@@](C)(Cc3cccc(Br)c3)C(=O)[C@@H]21
InChIInChI=1S/C23H21BrClNO4/c1-23(11-12-4-3-5-14(24)10-12)20(27)16-17(21(23)28)19(22(29)30-2)26-18(16)13-6-8-15(25)9-7-13/h3-10,16-19,26H,11H2,1-2H3/t16-,17+,18-,19-,23-/m1/s1
InChIKeyKGPHHXDGCKWWBY-MXBGAEMTSA-N
XLogP3.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.78
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,3aS,5R,6aR)-5-benzyl-1-(4-methoxyphenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 134954025
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
methyl (1R,3S,3aR,6aS)-1-(4-bromophenyl)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 102039177
dimethyl (1R,3S,7S)-3-(4-chlorophenyl)-4'-methoxy-4,5'-dioxospiro[2,3,3a,7a-tetrahydro-1H-isoindole-7,2'-furan]-1,3'-dicarboxylate
CID 134947834
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
1-bromo-3-[(4-chlorophenyl)methoxymethyl]benzene
CID 65125960
methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
CID 132543773
methyl (1S,3R,3aS,6aR)-5-(2-fluorophenyl)-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 54770087
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 134954030) is methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)[C@@](C)(Cc3cccc(Br)c3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is KGPHHXDGCKWWBY-MXBGAEMTSA-N. The full InChI is InChI=1S/C23H21BrClNO4/c1-23(11-12-4-3-5-14(24)10-12)20(27)16-17(21(23)28)19(22(29)30-2)26-18(16)13-6-8-15(25)9-7-13/h3-10,16-19,26H,11H2,1-2H3/t16-,17+,18-,19-,23-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 490.78 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,5R,6aR)-5-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 134954030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).