3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H19NO4 — CID 6464718

IUPAC3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1
InChIInChI=1S/C16H19NO4/c1-2-9-3-5-10(6-4-9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h3-6,11-14H,2,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyURSPNXKDALRRBJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.07
Rot. Bonds4

About 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6464718) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6464718
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1
InChIInChI=1S/C16H19NO4/c1-2-9-3-5-10(6-4-9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h3-6,11-14H,2,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyURSPNXKDALRRBJ-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 6464718) is 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is URSPNXKDALRRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-9-3-5-10(6-4-9)17-15(18)13-11-7-8-12(21-11)14(13)16(19)20/h3-6,11-14H,2,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6464718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).