4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid

C13H16BrNO3 — CID 66237808

IUPAC4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccccc1Br)C1COCC1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-15(6-9-4-2-3-5-11(9)14)12-8-18-7-10(12)13(16)17/h2-5,10,12H,6-8H2,1H3,(H,16,17)
InChIKeyWPQBJSFLMHXKJO-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.98
Rot. Bonds4

About 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66237808) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66237808
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1ccccc1Br)C1COCC1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-15(6-9-4-2-3-5-11(9)14)12-8-18-7-10(12)13(16)17/h2-5,10,12H,6-8H2,1H3,(H,16,17)
InChIKeyWPQBJSFLMHXKJO-UHFFFAOYSA-N
XLogP1.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
4-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 79595785
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
4-[methyl(1,3-thiazol-5-ylmethyl)amino]oxolane-3-carboxylic acid
CID 112641436
4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid
CID 114880243
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66265714
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237650
4-[(5-carbamoyl-2-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236839

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66237808) is 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid is CN(Cc1ccccc1Br)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is WPQBJSFLMHXKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-15(6-9-4-2-3-5-11(9)14)12-8-18-7-10(12)13(16)17/h2-5,10,12H,6-8H2,1H3,(H,16,17).
What are the key properties of 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66237808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).