2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid

C14H16N2O4 — CID 80719402

IUPAC2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)NC1CC2CCC1O2
InChIInChI=1S/C14H16N2O4/c17-13(18)9-3-1-2-4-10(9)15-14(19)16-11-7-8-5-6-12(11)20-8/h1-4,8,11-12H,5-7H2,(H,17,18)(H2,15,16,19)
InChIKeyQEVWGNAIRVNPII-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.83
Rot. Bonds3

About 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid

2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid (PubChem CID 80719402) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
PubChem CID80719402
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)NC1CC2CCC1O2
InChIInChI=1S/C14H16N2O4/c17-13(18)9-3-1-2-4-10(9)15-14(19)16-11-7-8-5-6-12(11)20-8/h1-4,8,11-12H,5-7H2,(H,17,18)(H2,15,16,19)
InChIKeyQEVWGNAIRVNPII-UHFFFAOYSA-N
XLogP1.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid (CID 80719402) is 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid is O=C(Nc1ccccc1C(=O)O)NC1CC2CCC1O2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is QEVWGNAIRVNPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13(18)9-3-1-2-4-10(9)15-14(19)16-11-7-8-5-6-12(11)20-8/h1-4,8,11-12H,5-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 80719402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).