diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate

C28H29NO7 — CID 164677207

IUPACdiethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](CC(=O)OC)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C28H29NO7/c1-4-35-26(32)28(27(33)36-5-2)16-21(15-22(30)34-3)23(25(31)20-9-7-6-8-10-20)24(28)19-13-11-18(17-29)12-14-19/h6-14,21,23-24H,4-5,15-16H2,1-3H3/t21-,23+,24+/m0/s1
InChIKeyAFYYFRMSKUYSPF-QPTUXGOLSA-N
MW491.54 g/mol
LogP3.84
Rot. Bonds9

About diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate

diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 164677207) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
PubChem CID164677207
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Namediethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](CC(=O)OC)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C28H29NO7/c1-4-35-26(32)28(27(33)36-5-2)16-21(15-22(30)34-3)23(25(31)20-9-7-6-8-10-20)24(28)19-13-11-18(17-29)12-14-19/h6-14,21,23-24H,4-5,15-16H2,1-3H3/t21-,23+,24+/m0/s1
InChIKeyAFYYFRMSKUYSPF-QPTUXGOLSA-N
XLogP3.84
TPSA119.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate
CID 24894966
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
CID 132539453
trans-ethyl (1R,2R)-2-benzoyl-1-(2,2-dicyano-1-naphthalen-2-ylethenyl)cyclopropane-1-carboxylate
CID 156767207
methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate
CID 25155766
ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate
CID 122376682
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate
CID 102081197

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate (CID 164677207) is diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H](CC(=O)OC)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is AFYYFRMSKUYSPF-QPTUXGOLSA-N. The full InChI is InChI=1S/C28H29NO7/c1-4-35-26(32)28(27(33)36-5-2)16-21(15-22(30)34-3)23(25(31)20-9-7-6-8-10-20)24(28)19-13-11-18(17-29)12-14-19/h6-14,21,23-24H,4-5,15-16H2,1-3H3/t21-,23+,24+/m0/s1.
What are the key properties of diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate?
diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 491.54 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 164677207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).