ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate

C16H27NO3S — CID 2414708

IUPACethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSC2CCCCC2)CC1
InChIInChI=1S/C16H27NO3S/c1-2-20-16(19)13-8-10-17(11-9-13)15(18)12-21-14-6-4-3-5-7-14/h13-14H,2-12H2,1H3
InChIKeyKVWZEYZLMMHTPE-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.85
Rot. Bonds5

About ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate

ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 2414708) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID2414708
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Nameethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSC2CCCCC2)CC1
InChIInChI=1S/C16H27NO3S/c1-2-20-16(19)13-8-10-17(11-9-13)15(18)12-21-14-6-4-3-5-7-14/h13-14H,2-12H2,1H3
InChIKeyKVWZEYZLMMHTPE-UHFFFAOYSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate (CID 2414708) is ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSC2CCCCC2)CC1.
What is the InChIKey of ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is KVWZEYZLMMHTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-2-20-16(19)13-8-10-17(11-9-13)15(18)12-21-14-6-4-3-5-7-14/h13-14H,2-12H2,1H3.
What are the key properties of ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate?
ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 313.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 2414708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).