ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate

C16H20ClNO3S — CID 2338866

IUPACethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2ccccc2Cl)C1
InChIInChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-6-5-9-18(10-12)15(19)11-22-14-8-4-3-7-13(14)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m1/s1
InChIKeyFRWATUVZPAEOQK-GFCCVEGCSA-N
MW341.86 g/mol
LogP3.23
Rot. Bonds5

About ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 2338866) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID2338866
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Nameethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2ccccc2Cl)C1
InChIInChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-6-5-9-18(10-12)15(19)11-22-14-8-4-3-7-13(14)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m1/s1
InChIKeyFRWATUVZPAEOQK-GFCCVEGCSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-Chloro-phenylsulfanyl)-acetyl]-piperidine-4-carboxylic acid ethyl ester
CID 769763
Ethyl 1-[(phenylthio)acetyl]-3-piperidinecarboxylate
CID 2914135
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 4148910
1-[2-[(4-Chlorophenyl)thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
CID 3151135
Ethyl 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine-3-carboxylate
CID 2953143
Ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4174496
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4421049
Ethyl 1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 45840202
ethyl (3R)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 51969344
ethyl (3S)-1-[2-(4-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 51969345
Ethyl 1-[2-(2-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate
CID 60222982
Ethyl 1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylate
CID 60669626

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate (CID 2338866) is ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CSc2ccccc2Cl)C1.
What is the InChIKey of ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is FRWATUVZPAEOQK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-2-21-16(20)12-6-5-9-18(10-12)15(19)11-22-14-8-4-3-7-13(14)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 341.86 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 2338866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).