ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate

C12H23NO2S — CID 134086079

IUPACethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate
SMILESCCOC(=O)CCSCCC1CCCCN1
InChIInChI=1S/C12H23NO2S/c1-2-15-12(14)7-10-16-9-6-11-5-3-4-8-13-11/h11,13H,2-10H2,1H3
InChIKeyIRSPOMFITUJVQM-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.20
Rot. Bonds7

About ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate

ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate (PubChem CID 134086079) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate
PubChem CID134086079
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate
SMILESCCOC(=O)CCSCCC1CCCCN1
InChIInChI=1S/C12H23NO2S/c1-2-15-12(14)7-10-16-9-6-11-5-3-4-8-13-11/h11,13H,2-10H2,1H3
InChIKeyIRSPOMFITUJVQM-UHFFFAOYSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-piperidin-2-ylpropanoylamino)butanoate
CID 64576385
ethyl 1-(3-piperidin-2-ylpropanoyl)piperidine-2-carboxylate
CID 62210746
ethyl 3-(1-piperidin-2-ylpropan-2-ylamino)propanoate
CID 79538171
ethyl 2-(2-piperidin-2-ylethoxy)pentanoate
CID 106939616
1-(2-piperidin-2-ylethylsulfanyl)butan-2-amine
CID 66230051
ethyl 2-piperidin-2-yloxyacetate
CID 68921876
methyl 4-piperidin-2-ylbutanoate;hydrochloride
CID 66772062
ethyl 2-(pyrrolidin-2-ylmethoxy)acetate
CID 106939447
methyl 3-(2-piperidin-2-ylethoxy)propanoate;hydrochloride
CID 56830628
2-[(2R)-piperidin-2-yl]ethyl cyclopentanecarboxylate
CID 86319749
cyclopentyl 3-piperidin-2-ylpropanoate
CID 62215567
ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate
CID 177231180

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate?
The IUPAC name of ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate (CID 134086079) is ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate.
What is the SMILES notation for ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate?
The canonical SMILES for ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate is CCOC(=O)CCSCCC1CCCCN1.
What is the InChIKey of ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate?
The InChIKey is IRSPOMFITUJVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-15-12(14)7-10-16-9-6-11-5-3-4-8-13-11/h11,13H,2-10H2,1H3.
What are the key properties of ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate?
ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate has a molecular weight of 245.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate is sourced from PubChem (CID 134086079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).