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

C13H14BrNaO4 — CID 155744261

IUPACsodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate
SMILESCOC[C@H](Oc1ccc(Br)cc1C1CC1)C(=O)[O-].[Na+]
InChIInChI=1S/C13H15BrO4.Na/c1-17-7-12(13(15)16)18-11-5-4-9(14)6-10(11)8-2-3-8;/h4-6,8,12H,2-3,7H2,1H3,(H,15,16);/q;+1/p-1/t12-;/m0./s1
InChIKeyPDDHFGKNMLNONR-YDALLXLXSA-M
MW337.15 g/mol
LogP-1.53
Rot. Bonds6

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

sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate (PubChem CID 155744261) has the molecular formula C13H14BrNaO4 and a molecular weight of 337.15 g/mol. Its IUPAC name is sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate.

Molecular Properties

Compound Namesodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate
PubChem CID155744261
Molecular FormulaC13H14BrNaO4
Molecular Weight337.15 g/mol
Exact Mass336.00
IUPAC Namesodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate
SMILESCOC[C@H](Oc1ccc(Br)cc1C1CC1)C(=O)[O-].[Na+]
InChIInChI=1S/C13H15BrO4.Na/c1-17-7-12(13(15)16)18-11-5-4-9(14)6-10(11)8-2-3-8;/h4-6,8,12H,2-3,7H2,1H3,(H,15,16);/q;+1/p-1/t12-;/m0./s1
InChIKeyPDDHFGKNMLNONR-YDALLXLXSA-M
XLogP-1.53
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium (2S)-2-(4-bromo-2-cyclobutylphenoxy)-3-methoxypropanoate
CID 155744262
sodium 2-(4-bromo-2-cyclopropylphenoxy)-3-ethoxypropanoate
CID 155413259
(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid
CID 138687053
4-chloro-2-(2,4-dibromophenoxy)butanoate
CID 57361990
2-(4-bromo-2-cyclohexylphenoxy)acetic acid
CID 160908207
2-(2-bromo-4-fluorophenoxy)-3-methoxypropanoic acid
CID 103223956
N-(4-bromo-2-cyclopropylphenyl)acetamide
CID 70079841
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
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
4-(5-bromo-2-methylphenyl)cyclohexan-1-ol
CID 116963289
(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-cyclopropylphenoxy)-3-methoxypropanoate?
The IUPAC name of sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate (CID 155744261) is sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate.
What is the SMILES notation for sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate?
The canonical SMILES for sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate is COC[C@H](Oc1ccc(Br)cc1C1CC1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate?
The InChIKey is PDDHFGKNMLNONR-YDALLXLXSA-M. The full InChI is InChI=1S/C13H15BrO4.Na/c1-17-7-12(13(15)16)18-11-5-4-9(14)6-10(11)8-2-3-8;/h4-6,8,12H,2-3,7H2,1H3,(H,15,16);/q;+1/p-1/t12-;/m0./s1.
What are the key properties of sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate?
sodium (2S)-2-(4-bromo-2-cyclopropylphenoxy)-3-methoxypropanoate has a molecular weight of 337.15 g/mol, XLogP of -1.53, 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-cyclopropylphenoxy)-3-methoxypropanoate is sourced from PubChem (CID 155744261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).