5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid

C13H14BrNO4 — CID 102732434

IUPAC5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCc1c(Br)cccc1NC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C13H14BrNO4/c1-7-8(14)3-2-4-9(7)15-12(16)10-5-6-11(19-10)13(17)18/h2-4,10-11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyCDLKKKSFQDXRKG-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.33
Rot. Bonds3

About 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid

5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102732434) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102732434
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCc1c(Br)cccc1NC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C13H14BrNO4/c1-7-8(14)3-2-4-9(7)15-12(16)10-5-6-11(19-10)13(17)18/h2-4,10-11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyCDLKKKSFQDXRKG-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687619
(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944510
2-[(3-bromo-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 103925937
N-(3-bromo-2-methylphenyl)cyclopentanecarboxamide
CID 103639120
3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 103953226
N-(3-bromo-2-methylphenyl)pyrrolidine-3-carboxamide
CID 103808589
5-[(3-bromo-4-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688823
(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945483
(2R,5S)-5-[(3,5-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944368
5-[(4-fluoro-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687633
(2S)-N-(3-bromo-2-methylphenyl)pyrrolidine-2-carboxamide
CID 103794811
5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687786

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102732434) is 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid is Cc1c(Br)cccc1NC(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is CDLKKKSFQDXRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-7-8(14)3-2-4-9(7)15-12(16)10-5-6-11(19-10)13(17)18/h2-4,10-11H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid?
5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102732434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).