tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate

C14H17BrO3 — CID 11301442

IUPACtert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3/c1-9(13(17)18-14(2,3)4)12(16)10-5-7-11(15)8-6-10/h5-8,12,16H,1H2,2-4H3
InChIKeyMKWRYVFEERKBBE-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate

tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 11301442) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID11301442
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nametert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3/c1-9(13(17)18-14(2,3)4)12(16)10-5-7-11(15)8-6-10/h5-8,12,16H,1H2,2-4H3
InChIKeyMKWRYVFEERKBBE-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.38
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-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 160757288
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
CID 165388399
5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate
CID 162404647
tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate
CID 12051136
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101468908
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388359
tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23630653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate (CID 11301442) is tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is MKWRYVFEERKBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9(13(17)18-14(2,3)4)12(16)10-5-7-11(15)8-6-10/h5-8,12,16H,1H2,2-4H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 313.19 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 11301442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).