1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

C15H16BrNO4 — CID 76981930

IUPAC1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C15H16BrNO4/c1-21-13-4-3-12(16)8-10(13)2-5-14(18)17-7-6-11(9-17)15(19)20/h2-5,8,11H,6-7,9H2,1H3,(H,19,20)
InChIKeyMRTBNVZYWBXSHL-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.40
Rot. Bonds4

About 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid

1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 76981930) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID76981930
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C15H16BrNO4/c1-21-13-4-3-12(16)8-10(13)2-5-14(18)17-7-6-11(9-17)15(19)20/h2-5,8,11H,6-7,9H2,1H3,(H,19,20)
InChIKeyMRTBNVZYWBXSHL-UHFFFAOYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.40
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

4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126790434
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9081273
3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one
CID 44757959
(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
CID 108754267
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976758
3-(5-bromo-2-methoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 74510392
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 19185267
3-(5-bromo-2-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 73392592

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 76981930) is 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is COc1ccc(Br)cc1C=CC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MRTBNVZYWBXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-21-13-4-3-12(16)8-10(13)2-5-14(18)17-7-6-11(9-17)15(19)20/h2-5,8,11H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid?
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 354.20 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76981930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).