3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid

C13H22N2O3S — CID 55049567

IUPAC3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)N2CCSCC2)CC1
InChIInChI=1S/C13H22N2O3S/c16-12(17)2-1-11-3-5-14(6-4-11)13(18)15-7-9-19-10-8-15/h11H,1-10H2,(H,16,17)
InChIKeyOBLFWCGRTLCJEQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.73
Rot. Bonds3

About 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid

3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid (PubChem CID 55049567) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid
PubChem CID55049567
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)N2CCSCC2)CC1
InChIInChI=1S/C13H22N2O3S/c16-12(17)2-1-11-3-5-14(6-4-11)13(18)15-7-9-19-10-8-15/h11H,1-10H2,(H,16,17)
InChIKeyOBLFWCGRTLCJEQ-UHFFFAOYSA-N
XLogP1.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thian-4-yl)propanoic acid
CID 82411342
3-[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
CID 115560814
2-[1-(thiomorpholine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64618608
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
3-[1-[methyl(thiolan-3-yl)carbamoyl]piperidin-4-yl]propanoic acid
CID 62215737
3-[1-(2,3-dimethylpiperidine-1-carbonyl)piperidin-4-yl]propanoic acid
CID 62211352
3-[1-(2,4-dimethylpiperidine-1-carbonyl)piperidin-4-yl]propanoic acid
CID 62332210
3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid
CID 62217126
3-[1-(4-hydroxy-3-methylpiperidine-1-carbonyl)pyrrolidin-3-yl]propanoic acid
CID 114679445
2-[1-(1,4-thiazepane-4-carbonyl)azetidin-3-yl]acetic acid
CID 64616839
3-[1-(dimethylaminocarbamoyl)piperidin-4-yl]propanoic acid
CID 83018960
3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid
CID 62217303

Frequently Asked Questions

What is the IUPAC name of 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid (CID 55049567) is 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)N2CCSCC2)CC1.
What is the InChIKey of 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid?
The InChIKey is OBLFWCGRTLCJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-12(17)2-1-11-3-5-14(6-4-11)13(18)15-7-9-19-10-8-15/h11H,1-10H2,(H,16,17).
What are the key properties of 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid?
3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid has a molecular weight of 286.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 55049567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).