1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

C16H19NO3 — CID 76985410

IUPAC1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C=CC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H19NO3/c1-2-12-3-5-13(6-4-12)7-8-15(18)17-10-9-14(11-17)16(19)20/h3-8,14H,2,9-11H2,1H3,(H,19,20)
InChIKeyPRIWWWJYESNFSC-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.20
Rot. Bonds4

About 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 76985410) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID76985410
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C=CC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H19NO3/c1-2-12-3-5-13(6-4-12)7-8-15(18)17-10-9-14(11-17)16(19)20/h3-8,14H,2,9-11H2,1H3,(H,19,20)
InChIKeyPRIWWWJYESNFSC-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 82042424
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9209995
1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126779795
(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706428
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78998533
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 76985410) is 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is CCc1ccc(C=CC(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PRIWWWJYESNFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-12-3-5-13(6-4-12)7-8-15(18)17-10-9-14(11-17)16(19)20/h3-8,14H,2,9-11H2,1H3,(H,19,20).
What are the key properties of 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76985410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).