1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid

C17H21NO5 — CID 126794677

IUPAC1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C=CC(=O)N2CCCC(C(=O)O)C2)cc(OC)c1
InChIInChI=1S/C17H21NO5/c1-22-14-8-12(9-15(10-14)23-2)5-6-16(19)18-7-3-4-13(11-18)17(20)21/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,20,21)
InChIKeyKPDYEWLKLBSRAY-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.04
Rot. Bonds5

About 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid

1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 126794677) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID126794677
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C=CC(=O)N2CCCC(C(=O)O)C2)cc(OC)c1
InChIInChI=1S/C17H21NO5/c1-22-14-8-12(9-15(10-14)23-2)5-6-16(19)18-7-3-4-13(11-18)17(20)21/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,20,21)
InChIKeyKPDYEWLKLBSRAY-UHFFFAOYSA-N
XLogP2.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.04
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

1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
1-(4-cyclohexylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 69022770
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675
1-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122006872
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid (CID 126794677) is 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid is COc1cc(C=CC(=O)N2CCCC(C(=O)O)C2)cc(OC)c1.
What is the InChIKey of 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is KPDYEWLKLBSRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-14-8-12(9-15(10-14)23-2)5-6-16(19)18-7-3-4-13(11-18)17(20)21/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid?
1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 126794677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).