ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate

C29H31NO5S — CID 91388825

IUPACethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate
SMILESCCOC(=O)C=C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1OS(C)(=O)=O
InChIInChI=1S/C29H31NO5S/c1-3-34-28(31)21-23-22-30(20-19-27(23)35-36(2,32)33)29(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,21,27H,3,19-20,22H2,1-2H3
InChIKeyKAVBFIHNHPFKKT-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.52
Rot. Bonds8

About ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate

ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate (PubChem CID 91388825) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate
PubChem CID91388825
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Nameethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate
SMILESCCOC(=O)C=C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1OS(C)(=O)=O
InChIInChI=1S/C29H31NO5S/c1-3-34-28(31)21-23-22-30(20-19-27(23)35-36(2,32)33)29(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,21,27H,3,19-20,22H2,1-2H3
InChIKeyKAVBFIHNHPFKKT-UHFFFAOYSA-N
XLogP4.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate?
The IUPAC name of ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate (CID 91388825) is ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate.
What is the SMILES notation for ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate?
The canonical SMILES for ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate is CCOC(=O)C=C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1OS(C)(=O)=O.
What is the InChIKey of ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate?
The InChIKey is KAVBFIHNHPFKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-3-34-28(31)21-23-22-30(20-19-27(23)35-36(2,32)33)29(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,21,27H,3,19-20,22H2,1-2H3.
What are the key properties of ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate?
ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate has a molecular weight of 505.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate is sourced from PubChem (CID 91388825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).