methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate

C15H19NO3S — CID 2914521

IUPACmethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C15H19NO3S/c1-19-15(18)12-7-9-16(10-8-12)14(17)11-20-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyCNEZHWRUMPZLNI-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.19
Rot. Bonds4

About methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate

methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 2914521) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID2914521
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namemethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C15H19NO3S/c1-19-15(18)12-7-9-16(10-8-12)14(17)11-20-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyCNEZHWRUMPZLNI-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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-4-carboxylate?
The IUPAC name of methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate (CID 2914521) is methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2ccccc2)CC1.
What is the InChIKey of methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is CNEZHWRUMPZLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-19-15(18)12-7-9-16(10-8-12)14(17)11-20-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate?
methyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.19, 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-4-carboxylate is sourced from PubChem (CID 2914521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).