1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid

C16H18BrNO3 — CID 83059355

IUPAC1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO3/c1-2-16(15(20)21)9-4-10-18(16)14(19)8-7-12-5-3-6-13(17)11-12/h3,5-8,11H,2,4,9-10H2,1H3,(H,20,21)/b8-7+
InChIKeyWHTWMBDQRQBAOB-BQYQJAHWSA-N
MW352.23 g/mol
LogP3.32
Rot. Bonds4

About 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83059355) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83059355
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO3/c1-2-16(15(20)21)9-4-10-18(16)14(19)8-7-12-5-3-6-13(17)11-12/h3,5-8,11H,2,4,9-10H2,1H3,(H,20,21)/b8-7+
InChIKeyWHTWMBDQRQBAOB-BQYQJAHWSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.32
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

(2S)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 145964985
(2S)-2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 145976540
N-(trans-cinnamoyl)-l-proline
CID 10933758
1-(2-Bromobenzoyl)Proline
CID 16777562
(S)-1-(2-Bromo-benzoyl)-pyrrolidine-2-carboxylic acid
CID 42256524
N-cinnamoyl-L-proline
CID 54446780
1-(4-Bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 16771510
1-[(E)-2-methyl-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 10869003
(2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid
CID 154928759
4-[(3-Bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid
CID 154928761
(2S)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid
CID 173865654
L-Proline, N-(3-bromobenzoyl)-, pentyl ester
CID 91738675

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83059355) is 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is WHTWMBDQRQBAOB-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-2-16(15(20)21)9-4-10-18(16)14(19)8-7-12-5-3-6-13(17)11-12/h3,5-8,11H,2,4,9-10H2,1H3,(H,20,21)/b8-7+.
What are the key properties of 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83059355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).