N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C18H23NO3 — CID 2983316

IUPACN-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1C
InChIInChI=1S/C18H23NO3/c1-11-7-6-8-13(12(11)2)19-14(20)18-10-9-17(5,15(21)22-18)16(18,3)4/h6-8H,9-10H2,1-5H3,(H,19,20)
InChIKeyGVNFPJVIVKCVBK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.36
Rot. Bonds2

About N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2983316) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2983316
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC NameN-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCc1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1C
InChIInChI=1S/C18H23NO3/c1-11-7-6-8-13(12(11)2)19-14(20)18-10-9-17(5,15(21)22-18)16(18,3)4/h6-8H,9-10H2,1-5H3,(H,19,20)
InChIKeyGVNFPJVIVKCVBK-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2983316) is N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is Cc1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is GVNFPJVIVKCVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11-7-6-8-13(12(11)2)19-14(20)18-10-9-17(5,15(21)22-18)16(18,3)4/h6-8H,9-10H2,1-5H3,(H,19,20).
What are the key properties of N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2983316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).