3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H23NO4 — CID 3242988

IUPAC3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(C)c(C(C)NC(=O)C2C3CCC(O3)C2C(=O)O)c1
InChIInChI=1S/C18H23NO4/c1-9-4-5-10(2)12(8-9)11(3)19-17(20)15-13-6-7-14(23-13)16(15)18(21)22/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyZOHDOFBGGUXZSD-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.36
Rot. Bonds4

About 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3242988) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3242988
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(C)c(C(C)NC(=O)C2C3CCC(O3)C2C(=O)O)c1
InChIInChI=1S/C18H23NO4/c1-9-4-5-10(2)12(8-9)11(3)19-17(20)15-13-6-7-14(23-13)16(15)18(21)22/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyZOHDOFBGGUXZSD-UHFFFAOYSA-N
XLogP2.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3242988) is 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(C)c(C(C)NC(=O)C2C3CCC(O3)C2C(=O)O)c1.
What is the InChIKey of 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZOHDOFBGGUXZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-9-4-5-10(2)12(8-9)11(3)19-17(20)15-13-6-7-14(23-13)16(15)18(21)22/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3242988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).