sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate

C14H16BrNaO4 — CID 155744262

IUPACsodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate
SMILESCOC[C@H](Oc1ccc(Br)cc1C1CCC1)C(=O)[O-].[Na+]
InChIInChI=1S/C14H17BrO4.Na/c1-18-8-13(14(16)17)19-12-6-5-10(15)7-11(12)9-3-2-4-9;/h5-7,9,13H,2-4,8H2,1H3,(H,16,17);/q;+1/p-1/t13-;/m0./s1
InChIKeyULZLLQDTRATDDO-ZOWNYOTGSA-M
MW351.17 g/mol
LogP-1.14
Rot. Bonds6

About sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate

sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate (PubChem CID 155744262) has the molecular formula C14H16BrNaO4 and a molecular weight of 351.17 g/mol. Its IUPAC name is sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate.

Molecular Properties

Compound Namesodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate
PubChem CID155744262
Molecular FormulaC14H16BrNaO4
Molecular Weight351.17 g/mol
Exact Mass350.01
IUPAC Namesodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate
SMILESCOC[C@H](Oc1ccc(Br)cc1C1CCC1)C(=O)[O-].[Na+]
InChIInChI=1S/C14H17BrO4.Na/c1-18-8-13(14(16)17)19-12-6-5-10(15)7-11(12)9-3-2-4-9;/h5-7,9,13H,2-4,8H2,1H3,(H,16,17);/q;+1/p-1/t13-;/m0./s1
InChIKeyULZLLQDTRATDDO-ZOWNYOTGSA-M
XLogP-1.14
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate
CID 155744261
sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate
CID 155413259
(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid
CID 138687053
2-(4-bromo-2-cyclohexylphenoxy)acetic acid
CID 160908207
4-chloro-2-(2,4-dibromophenoxy)butanoate
CID 57361990
2-(2-bromo-4-fluorophenoxy)-3-methoxypropanoic acid
CID 103223956
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
4-bromo-2-cyclopentylphenol
CID 23090734
3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
CID 77020753
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
dipotassium;1-(5-bromo-2-cyclopentyloxyphenyl)ethanone;carbonate
CID 160914962
(2S)-2-[4-bromo-2-(1,1-difluoropropyl)phenoxy]-4-methoxybutanoic acid
CID 155744382

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate?
The IUPAC name of sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate (CID 155744262) is sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate.
What is the SMILES notation for sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate?
The canonical SMILES for sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate is COC[C@H](Oc1ccc(Br)cc1C1CCC1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate?
The InChIKey is ULZLLQDTRATDDO-ZOWNYOTGSA-M. The full InChI is InChI=1S/C14H17BrO4.Na/c1-18-8-13(14(16)17)19-12-6-5-10(15)7-11(12)9-3-2-4-9;/h5-7,9,13H,2-4,8H2,1H3,(H,16,17);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate?
sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate has a molecular weight of 351.17 g/mol, XLogP of -1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate is sourced from PubChem (CID 155744262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).