3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid

C15H16BrNO4 — CID 76899358

IUPAC3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OCC(=O)N1CCCC1
InChIInChI=1S/C15H16BrNO4/c16-12-5-3-4-11(6-7-14(19)20)15(12)21-10-13(18)17-8-1-2-9-17/h3-7H,1-2,8-10H2,(H,19,20)
InChIKeyFKIRDHWQSHLCCQ-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.55
Rot. Bonds5

About 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid

3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 76899358) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID76899358
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OCC(=O)N1CCCC1
InChIInChI=1S/C15H16BrNO4/c16-12-5-3-4-11(6-7-14(19)20)15(12)21-10-13(18)17-8-1-2-9-17/h3-7H,1-2,8-10H2,(H,19,20)
InChIKeyFKIRDHWQSHLCCQ-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.55
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

3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76899357
2-[2-(2-aminoethyl)-6-bromophenoxy]-1-pyrrolidin-1-ylethanone
CID 61391986
2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone
CID 61391992
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 61392069
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid (CID 76899358) is 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(Br)c1OCC(=O)N1CCCC1.
What is the InChIKey of 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is FKIRDHWQSHLCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-12-5-3-4-11(6-7-14(19)20)15(12)21-10-13(18)17-8-1-2-9-17/h3-7H,1-2,8-10H2,(H,19,20).
What are the key properties of 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76899358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).