ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate

C17H23NO3S — CID 2957121

IUPACethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2SCC)C1
InChIInChI=1S/C17H23NO3S/c1-3-21-17(20)13-8-7-11-18(12-13)16(19)14-9-5-6-10-15(14)22-4-2/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyQNPUJDIXTMSYJI-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.21
Rot. Bonds5

About ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate

ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate (PubChem CID 2957121) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate
PubChem CID2957121
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nameethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2SCC)C1
InChIInChI=1S/C17H23NO3S/c1-3-21-17(20)13-8-7-11-18(12-13)16(19)14-9-5-6-10-15(14)22-4-2/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyQNPUJDIXTMSYJI-UHFFFAOYSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate (CID 2957121) is ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccccc2SCC)C1.
What is the InChIKey of ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate?
The InChIKey is QNPUJDIXTMSYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-3-21-17(20)13-8-7-11-18(12-13)16(19)14-9-5-6-10-15(14)22-4-2/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate?
ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethylsulfanylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 2957121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).