diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate

C26H31NO4 — CID 16751754

IUPACdiethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1c1c2c(cn1-c1ccccc1)CCCC2
InChIInChI=1S/C26H31NO4/c1-4-30-24(28)26(25(29)31-5-2)15-18(3)22(16-26)23-21-14-10-9-11-19(21)17-27(23)20-12-7-6-8-13-20/h6-8,12-13,17,22H,3-5,9-11,14-16H2,1-2H3
InChIKeyXKVSEMDRXNMESS-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.90
Rot. Bonds6

About diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate

diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate (PubChem CID 16751754) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate
PubChem CID16751754
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Namediethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)CC1c1c2c(cn1-c1ccccc1)CCCC2
InChIInChI=1S/C26H31NO4/c1-4-30-24(28)26(25(29)31-5-2)15-18(3)22(16-26)23-21-14-10-9-11-19(21)17-27(23)20-12-7-6-8-13-20/h6-8,12-13,17,22H,3-5,9-11,14-16H2,1-2H3
InChIKeyXKVSEMDRXNMESS-UHFFFAOYSA-N
XLogP4.90
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177420023
diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 100987141
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate
CID 122379673
diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate
CID 54527623
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
CID 101380709
ethyl (3R)-3-benzoyl-4-methylidene-1-methylsulfonylpyrrolidine-3-carboxylate
CID 155934058
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate (CID 16751754) is diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC1c1c2c(cn1-c1ccccc1)CCCC2.
What is the InChIKey of diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate?
The InChIKey is XKVSEMDRXNMESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-4-30-24(28)26(25(29)31-5-2)15-18(3)22(16-26)23-21-14-10-9-11-19(21)17-27(23)20-12-7-6-8-13-20/h6-8,12-13,17,22H,3-5,9-11,14-16H2,1-2H3.
What are the key properties of diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate?
diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methylidene-4-(2-phenyl-4,5,6,7-tetrahydroisoindol-1-yl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 16751754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).