4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid

C18H23NO5 — CID 22596748

IUPAC4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid
SMILESC=C(CC1CCN(C(=O)O)CC1)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23NO5/c1-12(10-13-6-8-19(9-7-13)18(21)22)17(20)14-4-5-15(23-2)16(11-14)24-3/h4-5,11,13H,1,6-10H2,2-3H3,(H,21,22)
InChIKeyMOZXKWTZEYVFLT-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.22
Rot. Bonds6

About 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid

4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid (PubChem CID 22596748) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid
PubChem CID22596748
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid
SMILESC=C(CC1CCN(C(=O)O)CC1)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23NO5/c1-12(10-13-6-8-19(9-7-13)18(21)22)17(20)14-4-5-15(23-2)16(11-14)24-3/h4-5,11,13H,1,6-10H2,2-3H3,(H,21,22)
InChIKeyMOZXKWTZEYVFLT-UHFFFAOYSA-N
XLogP3.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
(3-ethoxy-4-methoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957769
2-[1-(3-hydroxy-4-methoxybenzoyl)piperidin-4-yl]acetamide
CID 79672061
2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride
CID 11000614
2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
CID 64604545
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
2-cyclopentyl-N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]acetamide
CID 108935675
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 963964
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid (CID 22596748) is 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid is C=C(CC1CCN(C(=O)O)CC1)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid?
The InChIKey is MOZXKWTZEYVFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12(10-13-6-8-19(9-7-13)18(21)22)17(20)14-4-5-15(23-2)16(11-14)24-3/h4-5,11,13H,1,6-10H2,2-3H3,(H,21,22).
What are the key properties of 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid?
4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxybenzoyl)prop-2-enyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22596748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).