methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate

C15H19NO3S — CID 46113479

IUPACmethyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)CSc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-19-15(18)13-9-5-6-10-16(13)14(17)11-20-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3
InChIKeyOHAYPDXBEUUCQF-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds4

About methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate

methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate (PubChem CID 46113479) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate
PubChem CID46113479
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namemethyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)CSc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-19-15(18)13-9-5-6-10-16(13)14(17)11-20-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3
InChIKeyOHAYPDXBEUUCQF-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate (CID 46113479) is methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)CSc1ccccc1.
What is the InChIKey of methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate?
The InChIKey is OHAYPDXBEUUCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-19-15(18)13-9-5-6-10-16(13)14(17)11-20-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3.
What are the key properties of methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate?
methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-phenylsulfanylacetyl)piperidine-2-carboxylate is sourced from PubChem (CID 46113479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).