dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate

C20H23FO7 — CID 102086148

IUPACdimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C20H23FO7/c1-4-28-16(23)9-13-10-20(18(24)26-2,19(25)27-3)17(15(13)11-22)12-5-7-14(21)8-6-12/h5-8,11,13,15,17H,4,9-10H2,1-3H3/t13-,15+,17-/m1/s1
InChIKeySPHVLQIYEJGUFK-UKPHBRMFSA-N
MW394.40 g/mol
LogP2.03
Rot. Bonds7

About dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate

dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate (PubChem CID 102086148) has the molecular formula C20H23FO7 and a molecular weight of 394.40 g/mol. Its IUPAC name is dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
PubChem CID102086148
Molecular FormulaC20H23FO7
Molecular Weight394.40 g/mol
Exact Mass394.14
IUPAC Namedimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C20H23FO7/c1-4-28-16(23)9-13-10-20(18(24)26-2,19(25)27-3)17(15(13)11-22)12-5-7-14(21)8-6-12/h5-8,11,13,15,17H,4,9-10H2,1-3H3/t13-,15+,17-/m1/s1
InChIKeySPHVLQIYEJGUFK-UKPHBRMFSA-N
XLogP2.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
Dimethyl 2-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 24808645
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate
CID 9904855
dimethyl 2-[(1R)-1-(3-fluorophenyl)prop-2-enyl]propanedioate
CID 9943252
Diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate
CID 118418680
Diethyl 7-oxo-8-phenyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 9997483

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate (CID 102086148) is dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate is CCOC(=O)C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H](c2ccc(F)cc2)[C@H]1C=O.
What is the InChIKey of dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate?
The InChIKey is SPHVLQIYEJGUFK-UKPHBRMFSA-N. The full InChI is InChI=1S/C20H23FO7/c1-4-28-16(23)9-13-10-20(18(24)26-2,19(25)27-3)17(15(13)11-22)12-5-7-14(21)8-6-12/h5-8,11,13,15,17H,4,9-10H2,1-3H3/t13-,15+,17-/m1/s1.
What are the key properties of dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate?
dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate has a molecular weight of 394.40 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102086148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).