trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate

C25H25FO7 — CID 134846394

IUPACtrimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC(=O)c2ccc(F)cc2)CC(C(=O)OC)(C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C25H25FO7/c1-31-22(28)20-17(13-19(27)15-9-11-18(26)12-10-15)14-25(23(29)32-2,24(30)33-3)21(20)16-7-5-4-6-8-16/h4-12,17,20-21H,13-14H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyUMCOUYVVPFTOQV-UIFIKXQLSA-N
MW456.47 g/mol
LogP3.32
Rot. Bonds7

About trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate

trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate (PubChem CID 134846394) has the molecular formula C25H25FO7 and a molecular weight of 456.47 g/mol. Its IUPAC name is trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate
PubChem CID134846394
Molecular FormulaC25H25FO7
Molecular Weight456.47 g/mol
Exact Mass456.16
IUPAC Nametrimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC(=O)c2ccc(F)cc2)CC(C(=O)OC)(C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C25H25FO7/c1-31-22(28)20-17(13-19(27)15-9-11-18(26)12-10-15)14-25(23(29)32-2,24(30)33-3)21(20)16-7-5-4-6-8-16/h4-12,17,20-21H,13-14H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyUMCOUYVVPFTOQV-UIFIKXQLSA-N
XLogP3.32
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
5-Benzoyl-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester
CID 2834789
Ethyl 2-acetyl-5-oxo-3,5-diphenylpentanoate
CID 233433
Diethyl (3-oxo-1,3-diphenylpropyl)propanedioate
CID 344862
Diethyl 2-benzoyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 226759
Mls002638633
CID 227392
methyl (1R,3S,5R)-3-benzoyl-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-2-oxocyclohexane-1-carboxylate
CID 137654959
Diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate
CID 118418680
Diethyl 2,4-dibenzoylpentanedioate
CID 284589
1H-Indene-2-carboxylic acid, 2,3-dihydro-1-oxo-2-(3-oxobutyl)-, methyl ester
CID 11543466
Diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 12963000
Ethyl 2-benzyl-1-oxo-2-indanecarboxylate
CID 382677

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate (CID 134846394) is trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate is COC(=O)[C@@H]1[C@H](CC(=O)c2ccc(F)cc2)CC(C(=O)OC)(C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate?
The InChIKey is UMCOUYVVPFTOQV-UIFIKXQLSA-N. The full InChI is InChI=1S/C25H25FO7/c1-31-22(28)20-17(13-19(27)15-9-11-18(26)12-10-15)14-25(23(29)32-2,24(30)33-3)21(20)16-7-5-4-6-8-16/h4-12,17,20-21H,13-14H2,1-3H3/t17-,20-,21+/m1/s1.
What are the key properties of trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate?
trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate has a molecular weight of 456.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 134846394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).