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

C16H19NO4 — CID 102776202

IUPAC1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1/C=C/C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C16H19NO4/c1-11-9-10-17(15(11)16(19)20)14(18)8-7-12-5-3-4-6-13(12)21-2/h3-8,11,15H,9-10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyJJAOHBOEWVJBPS-BQYQJAHWSA-N
MW289.33 g/mol
LogP2.03
Rot. Bonds4

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

1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102776202) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102776202
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1/C=C/C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C16H19NO4/c1-11-9-10-17(15(11)16(19)20)14(18)8-7-12-5-3-4-6-13(12)21-2/h3-8,11,15H,9-10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyJJAOHBOEWVJBPS-BQYQJAHWSA-N
XLogP2.03
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 ≤ 52.03
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

(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102737761
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 126795170
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775414
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 102775794
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 7034584
1-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775201
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55439810

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102776202) is 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid is COc1ccccc1/C=C/C(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is JJAOHBOEWVJBPS-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-9-10-17(15(11)16(19)20)14(18)8-7-12-5-3-4-6-13(12)21-2/h3-8,11,15H,9-10H2,1-2H3,(H,19,20)/b8-7+.
What are the key properties of 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).