ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate

C23H29NO2S — CID 21019893

IUPACethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CCC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO2S/c1-2-26-23(25)21-15-9-10-17-24(21)18-16-22(19-11-5-3-6-12-19)27-20-13-7-4-8-14-20/h3-8,11-14,21-22H,2,9-10,15-18H2,1H3
InChIKeyKRPUYCWIGYOUIJ-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.33
Rot. Bonds8

About ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate

ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate (PubChem CID 21019893) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate
PubChem CID21019893
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Nameethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CCC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO2S/c1-2-26-23(25)21-15-9-10-17-24(21)18-16-22(19-11-5-3-6-12-19)27-20-13-7-4-8-14-20/h3-8,11-14,21-22H,2,9-10,15-18H2,1H3
InChIKeyKRPUYCWIGYOUIJ-UHFFFAOYSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-phenylbutyl)piperidine-2-carboxylic acid
CID 65054037
ethyl 1-(2-cyano-2-phenylethyl)pyrrolidine-2-carboxylate
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ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
ethyl 1-(3,3-dimethylbutyl)piperidine-2-carboxylate
CID 78915222
ethyl 1-[2-(2-methylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 62028747
ethyl 1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylate
CID 115281474
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylate
CID 112550209
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 2838010
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate (CID 21019893) is ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1CCC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate?
The InChIKey is KRPUYCWIGYOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-2-26-23(25)21-15-9-10-17-24(21)18-16-22(19-11-5-3-6-12-19)27-20-13-7-4-8-14-20/h3-8,11-14,21-22H,2,9-10,15-18H2,1H3.
What are the key properties of ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate?
ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate has a molecular weight of 383.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-phenyl-3-phenylsulfanylpropyl)piperidine-2-carboxylate is sourced from PubChem (CID 21019893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).