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

C15H18BrNO4 — CID 66236542

IUPAC4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CCc1cccc(Br)c1)C1COCC1C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-17(13-9-21-8-12(13)15(19)20)14(18)6-5-10-3-2-4-11(16)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyFLXYVRMBAKVYPP-UHFFFAOYSA-N
MW356.22 g/mol
LogP1.94
Rot. Bonds5

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

4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66236542) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66236542
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CCc1cccc(Br)c1)C1COCC1C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-17(13-9-21-8-12(13)15(19)20)14(18)6-5-10-3-2-4-11(16)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyFLXYVRMBAKVYPP-UHFFFAOYSA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid 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

4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 115341532
4-[3-(furan-2-yl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66238169
4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66235536
3-(3-bromophenyl)-N-cyclohexyl-N-methylpropanamide
CID 112760384
4-[4-(5-bromothiophen-2-yl)butanoyl-methylamino]oxolane-3-carboxylic acid
CID 66235528
4-[furan-2-carbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66237142
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266895
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750
4-[[2-(4-methoxyphenyl)acetyl]-methylamino]oxolane-3-carboxylic acid
CID 66238179
4-[(3-chlorophenyl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266331
4-[3-(ethylamino)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66235417

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid (CID 66236542) is 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid is CN(C(=O)CCc1cccc(Br)c1)C1COCC1C(=O)O.
What is the InChIKey of 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is FLXYVRMBAKVYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-17(13-9-21-8-12(13)15(19)20)14(18)6-5-10-3-2-4-11(16)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid?
4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).