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

C13H15BrN2O4 — CID 66240535

IUPAC4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESCc1cc(NC(=O)NC2COCC2C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-7-4-8(2-3-10(7)14)15-13(19)16-11-6-20-5-9(11)12(17)18/h2-4,9,11H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMLRPRBVPMZDXCR-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.98
Rot. Bonds3

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

4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66240535) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
PubChem CID66240535
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESCc1cc(NC(=O)NC2COCC2C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-7-4-8(2-3-10(7)14)15-13(19)16-11-6-20-5-9(11)12(17)18/h2-4,9,11H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMLRPRBVPMZDXCR-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-dimethylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240339
4-[(3-bromophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240934
4-[(2,5-dibromophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239564
4-[(3-chloro-4-methoxyphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239543
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
4-[(4-carbamoylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240931
cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320575
4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 107576429
4-[(2-bromo-4,6-difluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66241535
4-[(2-chloro-4-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66240939
4-[(5-cyano-2-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66239173
3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64889078

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid (CID 66240535) is 4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid is Cc1cc(NC(=O)NC2COCC2C(=O)O)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is MLRPRBVPMZDXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-7-4-8(2-3-10(7)14)15-13(19)16-11-6-20-5-9(11)12(17)18/h2-4,9,11H,5-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid?
4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66240535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).