1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid

C16H19NO4 — CID 24711434

IUPAC1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C16H19NO4/c1-21-13-8-5-12(6-9-13)7-10-15(18)17-11-3-2-4-14(17)16(19)20/h5-10,14H,2-4,11H2,1H3,(H,19,20)/b10-7+
InChIKeyHEKPAYIMLYJHEB-JXMROGBWSA-N
MW289.33 g/mol
LogP2.17
Rot. Bonds4

About 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid

1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 24711434) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID24711434
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C16H19NO4/c1-21-13-8-5-12(6-9-13)7-10-15(18)17-11-3-2-4-14(17)16(19)20/h5-10,14H,2-4,11H2,1H3,(H,19,20)/b10-7+
InChIKeyHEKPAYIMLYJHEB-JXMROGBWSA-N
XLogP2.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]pyrrolidine-2-carboxylic acid
CID 24691683
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979616
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
1-[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 75417950
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587
N-[[(2R)-1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 97433339
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
1-[3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 126786839

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid (CID 24711434) is 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid is COc1ccc(/C=C/C(=O)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is HEKPAYIMLYJHEB-JXMROGBWSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-13-8-5-12(6-9-13)7-10-15(18)17-11-3-2-4-14(17)16(19)20/h5-10,14H,2-4,11H2,1H3,(H,19,20)/b10-7+.
What are the key properties of 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid?
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 24711434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).