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

C13H15BrN2O4 — CID 64889078

IUPAC3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESCc1cc(NC(=O)NC2(C(=O)O)CCOC2)ccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-8-6-9(2-3-10(8)14)15-12(19)16-13(11(17)18)4-5-20-7-13/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyIQGBHJUNJXXBSH-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.12
Rot. Bonds3

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

3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid (PubChem CID 64889078) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
PubChem CID64889078
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESCc1cc(NC(=O)NC2(C(=O)O)CCOC2)ccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-8-6-9(2-3-10(8)14)15-12(19)16-13(11(17)18)4-5-20-7-13/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyIQGBHJUNJXXBSH-UHFFFAOYSA-N
XLogP2.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 113396648
3-[(5-bromo-3-pyridinyl)carbamoylamino]oxolane-3-carboxylic acid
CID 114222535
4-[(5-bromo-2-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292904
4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 107576523
3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64891642
3-[[2-(4-methylanilino)-2-oxoacetyl]amino]oxolane-3-carboxylic acid
CID 64888452
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
4-[(2,6-dimethylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292812
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
CID 108896079
4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115293314
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
3-[(4-hydroxy-3-methylbenzoyl)amino]oxolane-3-carboxylic acid
CID 107674961

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid (CID 64889078) is 3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid is Cc1cc(NC(=O)NC2(C(=O)O)CCOC2)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is IQGBHJUNJXXBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8-6-9(2-3-10(8)14)15-12(19)16-13(11(17)18)4-5-20-7-13/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid?
3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64889078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).