7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid

C20H23NO4 — CID 21405699

IUPAC7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid
SMILESCC(Oc1ccc(N2CCCCC2)cc1)C(=O)O.c1cc2ccc1o2
InChIInChI=1S/C14H19NO3.C6H4O/c1-11(14(16)17)18-13-7-5-12(6-8-13)15-9-3-2-4-10-15;1-2-6-4-3-5(1)7-6/h5-8,11H,2-4,9-10H2,1H3,(H,16,17);1-4H
InChIKeyRJHMLSLWKYMUMT-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.40
Rot. Bonds4

About 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid

7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid (PubChem CID 21405699) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid
PubChem CID21405699
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid
SMILESCC(Oc1ccc(N2CCCCC2)cc1)C(=O)O.c1cc2ccc1o2
InChIInChI=1S/C14H19NO3.C6H4O/c1-11(14(16)17)18-13-7-5-12(6-8-13)15-9-3-2-4-10-15;1-2-6-4-3-5(1)7-6/h5-8,11H,2-4,9-10H2,1H3,(H,16,17);1-4H
InChIKeyRJHMLSLWKYMUMT-UHFFFAOYSA-N
XLogP4.40
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 18291163
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 18268297
2-(4-methylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166686
2-(4-bromophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166744
(2R)-2-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 8002204
1-[4-(1-cyclohexylethoxy)phenyl]piperidine
CID 154185560
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
(2R)-2-(3,4-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 95077718
2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602969
3-(4-piperidin-1-ylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109040218
N-cycloheptyl-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113110605

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid?
The IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid (CID 21405699) is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid?
The canonical SMILES for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid is CC(Oc1ccc(N2CCCCC2)cc1)C(=O)O.c1cc2ccc1o2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid?
The InChIKey is RJHMLSLWKYMUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C6H4O/c1-11(14(16)17)18-13-7-5-12(6-8-13)15-9-3-2-4-10-15;1-2-6-4-3-5(1)7-6/h5-8,11H,2-4,9-10H2,1H3,(H,16,17);1-4H.
What are the key properties of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid?
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;2-(4-piperidin-1-ylphenoxy)propanoic acid is sourced from PubChem (CID 21405699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).