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

C31H30FNO4 — CID 132543103

IUPACmethyl (1S,3S,6aR)-1-(3-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](c2cccc(F)c2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21
InChIInChI=1S/C31H30FNO4/c1-29(2)18-24(34)31(26(35)21-15-13-20(14-16-21)19-9-6-5-7-10-19)25(22-11-8-12-23(32)17-22)33-30(3,27(29)31)28(36)37-4/h5-17,25,27,33H,18H2,1-4H3/t25-,27?,30-,31+/m0/s1
InChIKeyKZHJEANXMUUZML-PWAZOUODSA-N
MW499.58 g/mol
LogP5.55
Rot. Bonds5

About 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

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 (PubChem CID 132543103) has the molecular formula C31H30FNO4 and a molecular weight of 499.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1S,3S,6aR)-1-(3-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID132543103
Molecular FormulaC31H30FNO4
Molecular Weight499.58 g/mol
Exact Mass499.22
IUPAC Namemethyl (1S,3S,6aR)-1-(3-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](c2cccc(F)c2)[C@@]2(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)CC(C)(C)C21
InChIInChI=1S/C31H30FNO4/c1-29(2)18-24(34)31(26(35)21-15-13-20(14-16-21)19-9-6-5-7-10-19)25(22-11-8-12-23(32)17-22)33-30(3,27(29)31)28(36)37-4/h5-17,25,27,33H,18H2,1-4H3/t25-,27?,30-,31+/m0/s1
InChIKeyKZHJEANXMUUZML-PWAZOUODSA-N
XLogP5.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.55
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-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(C)N[C@@H](c2cccc(F)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-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is KZHJEANXMUUZML-PWAZOUODSA-N. The full InChI is InChI=1S/C31H30FNO4/c1-29(2)18-24(34)31(26(35)21-15-13-20(14-16-21)19-9-6-5-7-10-19)25(22-11-8-12-23(32)17-22)33-30(3,27(29)31)28(36)37-4/h5-17,25,27,33H,18H2,1-4H3/t25-,27?,30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.58 g/mol, XLogP of 5.55, 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-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 132543103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).