2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid

C15H16BrNO4 — CID 76954405

IUPAC2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C15H16BrNO4/c1-21-12-6-5-11(16)8-10(12)4-7-13(18)17-14(15(19)20)9-2-3-9/h4-9,14H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyJEXCFEIUKFMNAY-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.45
Rot. Bonds6

About 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid

2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid (PubChem CID 76954405) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
PubChem CID76954405
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C15H16BrNO4/c1-21-12-6-5-11(16)8-10(12)4-7-13(18)17-14(15(19)20)9-2-3-9/h4-9,14H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyJEXCFEIUKFMNAY-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750365
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 76954397
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252922
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104957071
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 55709602
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 76954378

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid (CID 76954405) is 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid is COc1ccc(Br)cc1C=CC(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid?
The InChIKey is JEXCFEIUKFMNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-21-12-6-5-11(16)8-10(12)4-7-13(18)17-14(15(19)20)9-2-3-9/h4-9,14H,2-3H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid?
2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid has a molecular weight of 354.20 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid is sourced from PubChem (CID 76954405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).