ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate

C28H33NO4SSi — CID 134978017

IUPACethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@H](c2ccccc2)N(S(=O)(=O)CC[Si](C)(C)C)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C28H33NO4SSi/c1-5-33-28(30)25-20-26(22-13-7-6-8-14-22)29(34(31,32)18-19-35(2,3)4)27(25)24-17-11-15-21-12-9-10-16-23(21)24/h6-17,20,26-27H,5,18-19H2,1-4H3/t26-,27-/m1/s1
InChIKeyPGCPLSAMQMLQKC-KAYWLYCHSA-N
MW507.73 g/mol
LogP6.10
Rot. Bonds8

About ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate

ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 134978017) has the molecular formula C28H33NO4SSi and a molecular weight of 507.73 g/mol. Its IUPAC name is ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID134978017
Molecular FormulaC28H33NO4SSi
Molecular Weight507.73 g/mol
Exact Mass507.19
IUPAC Nameethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@H](c2ccccc2)N(S(=O)(=O)CC[Si](C)(C)C)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C28H33NO4SSi/c1-5-33-28(30)25-20-26(22-13-7-6-8-14-22)29(34(31,32)18-19-35(2,3)4)27(25)24-17-11-15-21-12-9-10-16-23(21)24/h6-17,20,26-27H,5,18-19H2,1-4H3/t26-,27-/m1/s1
InChIKeyPGCPLSAMQMLQKC-KAYWLYCHSA-N
XLogP6.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.73
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 134976530
ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610021
ethyl 2-phenyl-1-(2-trimethylsilylethylsulfonyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610189
diethyl 1,2,6-trimethyl-4-naphthalen-1-yl-4H-pyridine-3,5-dicarboxylate
CID 15170358
ethyl 9-chloro-5,5-dioxo-3-phenyl-3,10b-dihydropyrrolo[1,2-c][1,2,3]benzoxathiazine-2-carboxylate
CID 72735822
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
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CID 46895592
ethyl 4,4-dicyano-5-naphthalen-1-ylcyclopentene-1-carboxylate
CID 101382998
ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126156210
ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036
ethyl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2283732
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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate (CID 134978017) is ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@H](c2ccccc2)N(S(=O)(=O)CC[Si](C)(C)C)[C@@H]1c1cccc2ccccc12.
What is the InChIKey of ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is PGCPLSAMQMLQKC-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H33NO4SSi/c1-5-33-28(30)25-20-26(22-13-7-6-8-14-22)29(34(31,32)18-19-35(2,3)4)27(25)24-17-11-15-21-12-9-10-16-23(21)24/h6-17,20,26-27H,5,18-19H2,1-4H3/t26-,27-/m1/s1.
What are the key properties of ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 507.73 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 134978017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).