ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate

C17H23NO4S — CID 748520

IUPACethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(SC)cc2OC)CC1
InChIInChI=1S/C17H23NO4S/c1-4-22-17(20)12-7-9-18(10-8-12)16(19)14-6-5-13(23-3)11-15(14)21-2/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeySLJYKIPVACSQMU-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.83
Rot. Bonds5

About ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate

ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate (PubChem CID 748520) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate
PubChem CID748520
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(SC)cc2OC)CC1
InChIInChI=1S/C17H23NO4S/c1-4-22-17(20)12-7-9-18(10-8-12)16(19)14-6-5-13(23-3)11-15(14)21-2/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeySLJYKIPVACSQMU-UHFFFAOYSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate (CID 748520) is ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(SC)cc2OC)CC1.
What is the InChIKey of ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate?
The InChIKey is SLJYKIPVACSQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-22-17(20)12-7-9-18(10-8-12)16(19)14-6-5-13(23-3)11-15(14)21-2/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate?
ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxy-4-methylsulfanylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 748520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).