3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

C15H18BrNO4 — CID 76899357

IUPAC3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)COc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C15H18BrNO4/c1-15(2,3)17-12(18)9-21-14-10(7-8-13(19)20)5-4-6-11(14)16/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyTWBFTNVIKQPBGQ-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.84
Rot. Bonds5

About 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 76899357) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID76899357
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)COc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C15H18BrNO4/c1-15(2,3)17-12(18)9-21-14-10(7-8-13(19)20)5-4-6-11(14)16/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyTWBFTNVIKQPBGQ-UHFFFAOYSA-N
XLogP2.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.84
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

3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
2-[2-(aminomethyl)-6-bromophenoxy]-N-tert-butylacetamide
CID 61389859
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 76899358
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
(E)-3-[3-fluoro-2-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 112614281
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 76899357) is 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is CC(C)(C)NC(=O)COc1c(Br)cccc1C=CC(=O)O.
What is the InChIKey of 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is TWBFTNVIKQPBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-15(2,3)17-12(18)9-21-14-10(7-8-13(19)20)5-4-6-11(14)16/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76899357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).