2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid

C19H25NO4 — CID 136554249

IUPAC2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid
SMILESC=CCC1N(C(=O)c2ccc(OCC(=O)O)cc2)CCCC1(C)C
InChIInChI=1S/C19H25NO4/c1-4-6-16-19(2,3)11-5-12-20(16)18(23)14-7-9-15(10-8-14)24-13-17(21)22/h4,7-10,16H,1,5-6,11-13H2,2-3H3,(H,21,22)
InChIKeyZTKNTERJFDKFQA-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.36
Rot. Bonds6

About 2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid

2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid (PubChem CID 136554249) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid
PubChem CID136554249
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid
SMILESC=CCC1N(C(=O)c2ccc(OCC(=O)O)cc2)CCCC1(C)C
InChIInChI=1S/C19H25NO4/c1-4-6-16-19(2,3)11-5-12-20(16)18(23)14-7-9-15(10-8-14)24-13-17(21)22/h4,7-10,16H,1,5-6,11-13H2,2-3H3,(H,21,22)
InChIKeyZTKNTERJFDKFQA-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

1-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,3-dimethyl-2-prop-2-enylpiperidine
CID 167925418
1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129479602
2-[4-(2-ethyl-3-oxopiperazine-1-carbonyl)phenoxy]acetic acid
CID 136552744
2-[4-[1-(4-methanehydrazonoylbenzoyl)pyrrolidine-2-carbonyl]phenoxy]acetic acid
CID 70058086
2-[4-(2-cyano-3,3-dimethylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 154805285
2-[4-(3,3-dimethylpiperidin-2-yl)phenoxy]acetic acid
CID 164531370
[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 46986550
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 103727180
2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid
CID 11992666
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 99941147
3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid
CID 125118118

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid (CID 136554249) is 2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid is C=CCC1N(C(=O)c2ccc(OCC(=O)O)cc2)CCCC1(C)C.
What is the InChIKey of 2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid?
The InChIKey is ZTKNTERJFDKFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-6-16-19(2,3)11-5-12-20(16)18(23)14-7-9-15(10-8-14)24-13-17(21)22/h4,7-10,16H,1,5-6,11-13H2,2-3H3,(H,21,22).
What are the key properties of 2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid?
2-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]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-[4-(3,3-dimethyl-2-prop-2-enylpiperidine-1-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 136554249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).