ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate

C14H19BrO3 — CID 62396991

IUPACethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)c1ccccc1Br
InChIInChI=1S/C14H19BrO3/c1-5-18-12(16)13(2,3)14(4,17)10-8-6-7-9-11(10)15/h6-9,17H,5H2,1-4H3
InChIKeyCIJQWPNNQFRCLH-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.25
Rot. Bonds4

About ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate

ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate (PubChem CID 62396991) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
PubChem CID62396991
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Nameethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)c1ccccc1Br
InChIInChI=1S/C14H19BrO3/c1-5-18-12(16)13(2,3)14(4,17)10-8-6-7-9-11(10)15/h6-9,17H,5H2,1-4H3
InChIKeyCIJQWPNNQFRCLH-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62399004
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366646
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333
ethyl 2-(2-bromophenyl)-2-(2-methoxyethylamino)propanoate
CID 62540113
ethyl 2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 62214840
ethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 121014752
ethyl 2-(2-bromophenyl)-2-(cyclopentylamino)propanoate
CID 60998155
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103975095
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid
CID 103975091
methyl 3-(2-bromophenyl)-3-hydroxybutanoate
CID 171366058

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate?
The IUPAC name of ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate (CID 62396991) is ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(C)(O)c1ccccc1Br.
What is the InChIKey of ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate?
The InChIKey is CIJQWPNNQFRCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-5-18-12(16)13(2,3)14(4,17)10-8-6-7-9-11(10)15/h6-9,17H,5H2,1-4H3.
What are the key properties of ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate?
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate has a molecular weight of 315.21 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate is sourced from PubChem (CID 62396991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).