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

C16H21NO3S — CID 807612

IUPACethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C16H21NO3S/c1-2-20-16(19)13-8-10-17(11-9-13)15(18)12-21-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyZRKBEOYTFHXYCL-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.58
Rot. Bonds5

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

ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 807612) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID807612
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Nameethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C16H21NO3S/c1-2-20-16(19)13-8-10-17(11-9-13)15(18)12-21-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyZRKBEOYTFHXYCL-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 8899345
1-(1-Oxo-2-thiophen-2-ylethyl)-4-piperidinecarboxylic acid ethyl ester
CID 670001
1-[2-(4-Chloro-phenylsulfanyl)-acetyl]-piperidine-4-carboxylic acid ethyl ester
CID 769763
ethyl 1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxylate
CID 2326411
Ethyl 1-[(phenylthio)acetyl]-3-piperidinecarboxylate
CID 2914135
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 4148910
Ethyl 1-{3-[(4-chlorophenyl)thio]propyl}-4-piperidinecarboxylate hydrochloride
CID 6461141
1-(3-Phenylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 769769
Methyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 2914521
1-[2-[(4-Chlorophenyl)thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
CID 3151135
Ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 4061459

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate (CID 807612) is ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2ccccc2)CC1.
What is the InChIKey of ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is ZRKBEOYTFHXYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-20-16(19)13-8-10-17(11-9-13)15(18)12-21-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3.
What are the key properties of ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate?
ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-phenylsulfanylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 807612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).