dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate

C21H21NO4 — CID 11131903

IUPACdimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2Cc3ccc(-c4ccccc4)cc3[C@H]2N1C(=O)OC
InChIInChI=1S/C21H21NO4/c1-25-20(23)18-12-16-10-15-9-8-14(13-6-4-3-5-7-13)11-17(15)19(16)22(18)21(24)26-2/h3-9,11,16,18-19H,10,12H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyLBVQRXQSABHOBU-NEWSRXKRSA-N
MW351.40 g/mol
LogP3.58
Rot. Bonds2

About dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate

dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate (PubChem CID 11131903) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate
PubChem CID11131903
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namedimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2Cc3ccc(-c4ccccc4)cc3[C@H]2N1C(=O)OC
InChIInChI=1S/C21H21NO4/c1-25-20(23)18-12-16-10-15-9-8-14(13-6-4-3-5-7-13)11-17(15)19(16)22(18)21(24)26-2/h3-9,11,16,18-19H,10,12H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyLBVQRXQSABHOBU-NEWSRXKRSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate with MolForge

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Related Compounds

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CID 10946859
dimethyl (2S,4S,5R)-1-hydroxy-5-(4-phenylphenyl)pyrrolidine-2,4-dicarboxylate
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methyl 1-(4-phenylphenoxy)pyrrolidine-2-carboxylate
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methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate (CID 11131903) is dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H]2Cc3ccc(-c4ccccc4)cc3[C@H]2N1C(=O)OC.
What is the InChIKey of dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate?
The InChIKey is LBVQRXQSABHOBU-NEWSRXKRSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-20(23)18-12-16-10-15-9-8-14(13-6-4-3-5-7-13)11-17(15)19(16)22(18)21(24)26-2/h3-9,11,16,18-19H,10,12H2,1-2H3/t16-,18+,19+/m1/s1.
What are the key properties of dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate?
dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3aR,8bS)-7-phenyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 11131903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).