5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid

C14H18BrNO4 — CID 103242770

IUPAC5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid
SMILESCOCc1c(Br)cccc1NCC1CCC(C(=O)O)O1
InChIInChI=1S/C14H18BrNO4/c1-19-8-10-11(15)3-2-4-12(10)16-7-9-5-6-13(20-9)14(17)18/h2-4,9,13,16H,5-8H2,1H3,(H,17,18)
InChIKeyQIXWTIUAFQGKJK-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.64
Rot. Bonds6

About 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid

5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid (PubChem CID 103242770) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid
PubChem CID103242770
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid
SMILESCOCc1c(Br)cccc1NCC1CCC(C(=O)O)O1
InChIInChI=1S/C14H18BrNO4/c1-19-8-10-11(15)3-2-4-12(10)16-7-9-5-6-13(20-9)14(17)18/h2-4,9,13,16H,5-8H2,1H3,(H,17,18)
InChIKeyQIXWTIUAFQGKJK-UHFFFAOYSA-N
XLogP2.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-ethylanilino)methyl]oxolane-2-carboxylic acid
CID 103235884
5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid
CID 114001953
2-[3-bromo-2-(methoxymethyl)anilino]-N-cyclohexylacetamide
CID 61168560
5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299573
[5-[[3-bromo-2-(methoxymethyl)anilino]methyl]furan-2-yl]methanol
CID 64591230
5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid
CID 114901123
methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
CID 103242753
1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol
CID 61167751
2-[3-bromo-2-(methoxymethyl)anilino]-N-ethylacetamide
CID 61166790
5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid
CID 107285612
2-[3-bromo-2-(methoxymethyl)anilino]-N-cyclopentylpropanamide
CID 61165998
N-[3-bromo-2-(methoxymethyl)phenyl]-2,2,2-trifluoroacetamide
CID 63374766

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid (CID 103242770) is 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid is COCc1c(Br)cccc1NCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid?
The InChIKey is QIXWTIUAFQGKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-19-8-10-11(15)3-2-4-12(10)16-7-9-5-6-13(20-9)14(17)18/h2-4,9,13,16H,5-8H2,1H3,(H,17,18).
What are the key properties of 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid?
5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid has a molecular weight of 344.21 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 103242770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).