2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid

C16H23NO3 — CID 139497437

IUPAC2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CCC2=CCCC=C2)CC1
InChIInChI=1S/C16H23NO3/c18-15(7-6-13-4-2-1-3-5-13)17-10-8-14(9-11-17)12-16(19)20/h2,4-5,14H,1,3,6-12H2,(H,19,20)
InChIKeyUFYIQXQCEKPNDM-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.76
Rot. Bonds5

About 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid

2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid (PubChem CID 139497437) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid
PubChem CID139497437
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CCC2=CCCC=C2)CC1
InChIInChI=1S/C16H23NO3/c18-15(7-6-13-4-2-1-3-5-13)17-10-8-14(9-11-17)12-16(19)20/h2,4-5,14H,1,3,6-12H2,(H,19,20)
InChIKeyUFYIQXQCEKPNDM-UHFFFAOYSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid (CID 139497437) is 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)CCC2=CCCC=C2)CC1.
What is the InChIKey of 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid?
The InChIKey is UFYIQXQCEKPNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15(7-6-13-4-2-1-3-5-13)17-10-8-14(9-11-17)12-16(19)20/h2,4-5,14H,1,3,6-12H2,(H,19,20).
What are the key properties of 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid?
2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyclohexa-1,5-dien-1-ylpropanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 139497437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).