methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

C31H29BrFNO4 — CID 132543104

IUPACmethyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(F)c(Br)c2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21
InChIInChI=1S/C31H29BrFNO4/c1-29(2)17-24(35)31(26(36)20-12-10-19(11-13-20)18-8-6-5-7-9-18)25(21-14-15-23(33)22(32)16-21)34-30(3,27(29)31)28(37)38-4/h5-16,25,27,34H,17H2,1-4H3/t25-,27?,30-,31+/m0/s1
InChIKeyHGPAJIBYNYDQEF-PWAZOUODSA-N
MW578.48 g/mol
LogP6.32
Rot. Bonds5

About methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 132543104) has the molecular formula C31H29BrFNO4 and a molecular weight of 578.48 g/mol. Its IUPAC name is methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID132543104
Molecular FormulaC31H29BrFNO4
Molecular Weight578.48 g/mol
Exact Mass577.13
IUPAC Namemethyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(F)c(Br)c2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21
InChIInChI=1S/C31H29BrFNO4/c1-29(2)17-24(35)31(26(36)20-12-10-19(11-13-20)18-8-6-5-7-9-18)25(21-14-15-23(33)22(32)16-21)34-30(3,27(29)31)28(37)38-4/h5-16,25,27,34H,17H2,1-4H3/t25-,27?,30-,31+/m0/s1
InChIKeyHGPAJIBYNYDQEF-PWAZOUODSA-N
XLogP6.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.48
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 139194167
methyl (2S,3R,4R)-4-benzoyl-5-(4-bromophenyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 166449164
ethyl (1R,3S,3aR,5S,6aS)-5-[(3-bromophenyl)methyl]-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168305128
methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530450
methyl (1S,3S,6aR)-1-(3-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543103
methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543108
methyl (1R,3S,6aR)-1-(2-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543110
methyl (1R,3R,4R,5R)-1-(4-bromophenyl)-9-oxo-4-(4-phenylphenyl)-2-azaspiro[4.4]nonane-3-carboxylate
CID 101805962
methyl (2S,3S,4R,5R)-4-benzoyl-5-(4-bromophenyl)-3-phenylpyrrolidine-2-carboxylate
CID 102039183
methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543096
methyl (1S,3S,6aR)-3-benzyl-6a-(cyclohexanecarbonyl)-4,4-dimethyl-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543099
methyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543100

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (CID 132543104) is methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(C)N[C@@H](c2ccc(F)c(Br)c2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21.
What is the InChIKey of methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is HGPAJIBYNYDQEF-PWAZOUODSA-N. The full InChI is InChI=1S/C31H29BrFNO4/c1-29(2)17-24(35)31(26(36)20-12-10-19(11-13-20)18-8-6-5-7-9-18)25(21-14-15-23(33)22(32)16-21)34-30(3,27(29)31)28(37)38-4/h5-16,25,27,34H,17H2,1-4H3/t25-,27?,30-,31+/m0/s1.
What are the key properties of methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 578.48 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 132543104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).