4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid

C13H15BrN2O4 — CID 114880243

IUPAC4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid
SMILESCN(c1cccc(Br)c1C(N)=O)C1COCC1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c1-16(10-6-20-5-7(10)13(18)19)9-4-2-3-8(14)11(9)12(15)17/h2-4,7,10H,5-6H2,1H3,(H2,15,17)(H,18,19)
InChIKeyYFAVPLDYTXNQTP-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.08
Rot. Bonds4

About 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid

4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid (PubChem CID 114880243) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid
PubChem CID114880243
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid
SMILESCN(c1cccc(Br)c1C(N)=O)C1COCC1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c1-16(10-6-20-5-7(10)13(18)19)9-4-2-3-8(14)11(9)12(15)17/h2-4,7,10H,5-6H2,1H3,(H2,15,17)(H,18,19)
InChIKeyYFAVPLDYTXNQTP-UHFFFAOYSA-N
XLogP1.08
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-bromo-2-carbamoyl-N-methylanilino)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-bromo-2-cyano-N-methylanilino)oxolane-3-carboxylic acid
CID 114880244
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808
2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid
CID 117042642
4-(3-chloro-2-cyano-N-methylanilino)oxolane-3-carboxylic acid
CID 66235164
4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
4-[(3-bromo-2-fluorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107949307
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 107813167
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
4-[(5-carbamoyl-2-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236839
2-(3-bromo-2-carbamoyl-N-propylanilino)acetic acid
CID 114880081
4-[methyl(1,3,4-thiadiazol-2-yl)amino]oxolane-3-carboxylic acid
CID 66236176

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid (CID 114880243) is 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid is CN(c1cccc(Br)c1C(N)=O)C1COCC1C(=O)O.
What is the InChIKey of 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid?
The InChIKey is YFAVPLDYTXNQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-16(10-6-20-5-7(10)13(18)19)9-4-2-3-8(14)11(9)12(15)17/h2-4,7,10H,5-6H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid?
4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-carbamoyl-N-methylanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 114880243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).