2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid

C19H25NO4 — CID 119178622

IUPAC2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid
SMILESCC(C)=CCOc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C19H25NO4/c1-14(2)8-11-24-17-5-3-4-16(13-17)19(23)20-9-6-15(7-10-20)12-18(21)22/h3-5,8,13,15H,6-7,9-12H2,1-2H3,(H,21,22)
InChIKeyGRUDKHMYKKPGJR-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.36
Rot. Bonds6

About 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid

2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 119178622) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid
PubChem CID119178622
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid
SMILESCC(C)=CCOc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1
InChIInChI=1S/C19H25NO4/c1-14(2)8-11-24-17-5-3-4-16(13-17)19(23)20-9-6-15(7-10-20)12-18(21)22/h3-5,8,13,15H,6-7,9-12H2,1-2H3,(H,21,22)
InChIKeyGRUDKHMYKKPGJR-UHFFFAOYSA-N
XLogP3.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]-[3-(3-methylbut-2-enoxy)phenyl]methanone
CID 124888350
2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid
CID 119195282
2-[3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119184827
2-[3-(4-ethenylpiperidine-1-carbonyl)phenoxy]acetic acid
CID 120550130
2-[1-[3-(propylcarbamoyl)benzoyl]piperidin-4-yl]acetic acid
CID 119177928
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
N-methyl-3-(3-methylbut-2-enoxy)benzamide
CID 86992210
N-(4-hydroxycyclohexyl)-3-(3-methylbut-2-enoxy)benzamide
CID 111462854
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid (CID 119178622) is 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid is CC(C)=CCOc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is GRUDKHMYKKPGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(2)8-11-24-17-5-3-4-16(13-17)19(23)20-9-6-15(7-10-20)12-18(21)22/h3-5,8,13,15H,6-7,9-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid?
2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 331.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-methylbut-2-enoxy)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).