3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid

C14H25NO2S — CID 84755210

IUPAC3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid
SMILESO=C(O)CCN1CCCC(SC2CCCCC2)C1
InChIInChI=1S/C14H25NO2S/c16-14(17)8-10-15-9-4-7-13(11-15)18-12-5-2-1-3-6-12/h12-13H,1-11H2,(H,16,17)
InChIKeyCLVCEIJQKAMTMQ-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.99
Rot. Bonds5

About 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid

3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid (PubChem CID 84755210) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid
PubChem CID84755210
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid
SMILESO=C(O)CCN1CCCC(SC2CCCCC2)C1
InChIInChI=1S/C14H25NO2S/c16-14(17)8-10-15-9-4-7-13(11-15)18-12-5-2-1-3-6-12/h12-13H,1-11H2,(H,16,17)
InChIKeyCLVCEIJQKAMTMQ-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2-cyclopentylethyl)piperidin-3-yl]propanoic acid
CID 114191537
3-[(3R)-3-methylpiperidin-1-yl]propanoic acid
CID 7258528
3-[3-(fluoromethyl)piperidin-1-yl]propanoic acid
CID 121200949
3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoic acid
CID 95599765
3-[3-(1,1-difluoroethyl)piperidin-1-yl]propanoic acid
CID 121202511
3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid
CID 84755207
3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]piperidin-1-yl]propanoic acid
CID 84755515
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
3-[1-(3-hydroxy-3-methylbutyl)piperidin-3-yl]propanoic acid
CID 79356125
3-[3-(diethylamino)piperidin-1-yl]propanoic acid
CID 83840059
3-[1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-3-yl]propanoic acid
CID 82892323
3-[3-(4-ethylpiperazin-1-yl)piperidin-1-yl]propanoic acid
CID 84755522

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid?
The IUPAC name of 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid (CID 84755210) is 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid?
The canonical SMILES for 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid is O=C(O)CCN1CCCC(SC2CCCCC2)C1.
What is the InChIKey of 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid?
The InChIKey is CLVCEIJQKAMTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c16-14(17)8-10-15-9-4-7-13(11-15)18-12-5-2-1-3-6-12/h12-13H,1-11H2,(H,16,17).
What are the key properties of 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid?
3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid has a molecular weight of 271.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid is sourced from PubChem (CID 84755210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).