ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate

C20H23NO3S — CID 3502447

IUPACethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H23NO3S/c1-2-24-20(23)16-9-11-21(12-10-16)19(22)14-25-18-8-7-15-5-3-4-6-17(15)13-18/h3-8,13,16H,2,9-12,14H2,1H3
InChIKeyVDTOBEVRSQFQJI-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.73
Rot. Bonds5

About ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate

ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 3502447) 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-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID3502447
Molecular FormulaC20H23NO3S
Molecular Weight357.47 g/mol
Exact Mass357.14
IUPAC Nameethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H23NO3S/c1-2-24-20(23)16-9-11-21(12-10-16)19(22)14-25-18-8-7-15-5-3-4-6-17(15)13-18/h3-8,13,16H,2,9-12,14H2,1H3
InChIKeyVDTOBEVRSQFQJI-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-4-carboxylate?
The IUPAC name of ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate (CID 3502447) is ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2ccc3ccccc3c2)CC1.
What is the InChIKey of ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is VDTOBEVRSQFQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-2-24-20(23)16-9-11-21(12-10-16)19(22)14-25-18-8-7-15-5-3-4-6-17(15)13-18/h3-8,13,16H,2,9-12,14H2,1H3.
What are the key properties of ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-carboxylate?
ethyl 1-(2-naphthalen-2-ylsulfanylacetyl)piperidine-4-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-4-carboxylate is sourced from PubChem (CID 3502447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).