4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid

C14H17BrN2O4 — CID 66266334

IUPAC4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
SMILESCc1ccc(NC(=O)N(C)C2COCC2C(=O)O)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-8-3-4-9(5-11(8)15)16-14(20)17(2)12-7-21-6-10(12)13(18)19/h3-5,10,12H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFJFUIHFLAHXFLW-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.32
Rot. Bonds3

About 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid

4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66266334) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66266334
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
SMILESCc1ccc(NC(=O)N(C)C2COCC2C(=O)O)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-8-3-4-9(5-11(8)15)16-14(20)17(2)12-7-21-6-10(12)13(18)19/h3-5,10,12H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFJFUIHFLAHXFLW-UHFFFAOYSA-N
XLogP2.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-ethylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266098
4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66267854
N-(3-bromo-4-methylphenyl)-4-(methylamino)oxolane-3-carboxamide
CID 66265081
4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66265530
4-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 107529809
4-[(3-amino-4-bromobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 107813167
4-[(2-bromofuran-3-carbonyl)-methylamino]oxolane-3-carboxylic acid
CID 106851090
4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66265943
4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240535
4-[cyclobutylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66266130
2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid
CID 103251380
2-[(3-bromo-4-methylphenyl)carbamoyl-cyclopentylamino]acetic acid
CID 63334919

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid (CID 66266334) is 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid is Cc1ccc(NC(=O)N(C)C2COCC2C(=O)O)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is FJFUIHFLAHXFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-8-3-4-9(5-11(8)15)16-14(20)17(2)12-7-21-6-10(12)13(18)19/h3-5,10,12H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66266334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).