ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate

C20H23NO3S — CID 5000911

IUPACethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2ccc3ccccc3c2)C1
InChIInChI=1S/C20H23NO3S/c1-2-24-20(23)17-8-5-11-21(13-17)19(22)14-25-18-10-9-15-6-3-4-7-16(15)12-18/h3-4,6-7,9-10,12,17H,2,5,8,11,13-14H2,1H3
InChIKeyKWRKNFOOVWPIPC-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.73
Rot. Bonds5

About ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate

ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate (PubChem CID 5000911) has the molecular formula C20H23NO3S and a molecular weight of 357.47 g/mol. Its IUPAC name is ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate
PubChem CID5000911
Molecular FormulaC20H23NO3S
Molecular Weight357.47 g/mol
Exact Mass357.14
IUPAC Nameethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2ccc3ccccc3c2)C1
InChIInChI=1S/C20H23NO3S/c1-2-24-20(23)17-8-5-11-21(13-17)19(22)14-25-18-10-9-15-6-3-4-7-16(15)12-18/h3-4,6-7,9-10,12,17H,2,5,8,11,13-14H2,1H3
InChIKeyKWRKNFOOVWPIPC-UHFFFAOYSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate (CID 5000911) is ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2ccc3ccccc3c2)C1.
What is the InChIKey of ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate?
The InChIKey is KWRKNFOOVWPIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-2-24-20(23)17-8-5-11-21(13-17)19(22)14-25-18-10-9-15-6-3-4-7-16(15)12-18/h3-4,6-7,9-10,12,17H,2,5,8,11,13-14H2,1H3.
What are the key properties of ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate?
ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate has a molecular weight of 357.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 5000911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).