3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H16BrNO4 — CID 2970895

IUPAC3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)NCc1ccccc1Br
InChIInChI=1S/C15H16BrNO4/c16-9-4-2-1-3-8(9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20)
InChIKeyHXAFKQFUZSHYEW-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.94
Rot. Bonds4

About 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2970895) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2970895
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)NCc1ccccc1Br
InChIInChI=1S/C15H16BrNO4/c16-9-4-2-1-3-8(9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20)
InChIKeyHXAFKQFUZSHYEW-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 2970895) is 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)NCc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HXAFKQFUZSHYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-9-4-2-1-3-8(9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 354.20 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2970895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).