methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate

C11H13BrO4 — CID 175574442

IUPACmethyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)C(O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrO4/c1-16-11(15)9(6-13)10(14)7-3-2-4-8(12)5-7/h2-5,9-10,13-14H,6H2,1H3
InChIKeyPCUOKFWHVZKIPN-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.26
Rot. Bonds4

About methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate

methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate (PubChem CID 175574442) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate
PubChem CID175574442
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Namemethyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(CO)C(O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrO4/c1-16-11(15)9(6-13)10(14)7-3-2-4-8(12)5-7/h2-5,9-10,13-14H,6H2,1H3
InChIKeyPCUOKFWHVZKIPN-UHFFFAOYSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 172861742
CID 172861742
methyl (2R,3R)-2-benzamido-3-(3-bromophenyl)-3-hydroxypropanoate
CID 135065759
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
3-(3-bromophenyl)-2,3-dihydroxypropanamide
CID 171869213
methyl 3-(3-bromophenyl)-2-nitrobutanoate
CID 18383999
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
CID 54908509
2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 66205536
2-amino-3-(3-bromophenyl)butan-1-ol
CID 83912819
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135
(2S)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 174944828

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate?
The IUPAC name of methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate (CID 175574442) is methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate?
The canonical SMILES for methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate is COC(=O)C(CO)C(O)c1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate?
The InChIKey is PCUOKFWHVZKIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-16-11(15)9(6-13)10(14)7-3-2-4-8(12)5-7/h2-5,9-10,13-14H,6H2,1H3.
What are the key properties of methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate?
methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate has a molecular weight of 289.12 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate is sourced from PubChem (CID 175574442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).