3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid

C16H27NO3 — CID 62217126

IUPAC3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C16H27NO3/c18-15(12-14-4-2-1-3-5-14)17-10-8-13(9-11-17)6-7-16(19)20/h13-14H,1-12H2,(H,19,20)
InChIKeyMJBXUBXYDZTWPQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.06
Rot. Bonds5

About 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid

3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid (PubChem CID 62217126) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid
PubChem CID62217126
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C16H27NO3/c18-15(12-14-4-2-1-3-5-14)17-10-8-13(9-11-17)6-7-16(19)20/h13-14H,1-12H2,(H,19,20)
InChIKeyMJBXUBXYDZTWPQ-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid (CID 62217126) is 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)CC2CCCCC2)CC1.
What is the InChIKey of 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid?
The InChIKey is MJBXUBXYDZTWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c18-15(12-14-4-2-1-3-5-14)17-10-8-13(9-11-17)6-7-16(19)20/h13-14H,1-12H2,(H,19,20).
What are the key properties of 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid?
3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid has a molecular weight of 281.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62217126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).