tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate

C14H17BrO4 — CID 12051136

IUPACtert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1cccc(Br)c1O
InChIInChI=1S/C14H17BrO4/c1-8(13(18)19-14(2,3)4)11(16)9-6-5-7-10(15)12(9)17/h5-7,11,16-17H,1H2,2-4H3
InChIKeyICMGATOTPDKFNS-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate

tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 12051136) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate
PubChem CID12051136
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nametert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1cccc(Br)c1O
InChIInChI=1S/C14H17BrO4/c1-8(13(18)19-14(2,3)4)11(16)9-6-5-7-10(15)12(9)17/h5-7,11,16-17H,1H2,2-4H3
InChIKeyICMGATOTPDKFNS-UHFFFAOYSA-N
XLogP3.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388359
tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 11301442
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
CID 165388399
tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101468908
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
2-bromo-6-propan-2-ylphenol
CID 14663965
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
CID 171261889
methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate
CID 130059952
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
CID 135077028
methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
CID 102442417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate (CID 12051136) is tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(O)c1cccc(Br)c1O.
What is the InChIKey of tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is ICMGATOTPDKFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-8(13(18)19-14(2,3)4)11(16)9-6-5-7-10(15)12(9)17/h5-7,11,16-17H,1H2,2-4H3.
What are the key properties of tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate?
tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 329.19 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 12051136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).