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

C11H21NO2S — CID 62356884

IUPACmethyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate
SMILESCOC(=O)CCSCCC1CCCNC1
InChIInChI=1S/C11H21NO2S/c1-14-11(13)5-8-15-7-4-10-3-2-6-12-9-10/h10,12H,2-9H2,1H3
InChIKeyIZPJEHUOPJZNMJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.67
Rot. Bonds6

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

methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate (PubChem CID 62356884) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate
PubChem CID62356884
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate
SMILESCOC(=O)CCSCCC1CCCNC1
InChIInChI=1S/C11H21NO2S/c1-14-11(13)5-8-15-7-4-10-3-2-6-12-9-10/h10,12H,2-9H2,1H3
InChIKeyIZPJEHUOPJZNMJ-UHFFFAOYSA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.67
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

methyl 3-piperidin-3-ylpropanoate;hydrochloride
CID 47000746
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
3-(2-piperidin-3-ylethylsulfanyl)propan-1-ol
CID 66126809
methyl 4-(2-piperidin-3-ylethylsulfamoyl)butanoate
CID 63629231
(2R)-5-methoxy-5-oxo-2-(3-piperidin-3-ylpropanoylamino)pentanoic acid
CID 107824462
(2S)-5-methoxy-5-oxo-2-(3-piperidin-3-ylpropanoylamino)pentanoic acid
CID 107824344
methyl 2-[[(3S)-piperidin-3-yl]methoxy]acetate
CID 169177589
3-[2-(cyclopentylmethylsulfanyl)ethyl]piperidine
CID 63120213
methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate
CID 82182142
methyl 4-(2-pyrrolidin-3-ylethoxy)butanoate
CID 106940991
cyclobutyl 3-piperidin-3-ylpropanoate
CID 62217581
3-methoxy-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555798

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate?
The IUPAC name of methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate (CID 62356884) is methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate is COC(=O)CCSCCC1CCCNC1.
What is the InChIKey of methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate?
The InChIKey is IZPJEHUOPJZNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-14-11(13)5-8-15-7-4-10-3-2-6-12-9-10/h10,12H,2-9H2,1H3.
What are the key properties of methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate?
methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate has a molecular weight of 231.36 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-piperidin-3-ylethylsulfanyl)propanoate is sourced from PubChem (CID 62356884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).