propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate

C20H25NO5 — CID 2922167

IUPACpropyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1
InChIInChI=1S/C20H25NO5/c1-5-11-25-15(22)13-7-6-8-14(12-13)21-16(23)20-10-9-19(4,17(24)26-20)18(20,2)3/h6-8,12H,5,9-11H2,1-4H3,(H,21,23)
InChIKeyPRSHJINVYMYZDB-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.31
Rot. Bonds5

About propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate

propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate (PubChem CID 2922167) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
PubChem CID2922167
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namepropyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1
InChIInChI=1S/C20H25NO5/c1-5-11-25-15(22)13-7-6-8-14(12-13)21-16(23)20-10-9-19(4,17(24)26-20)18(20,2)3/h6-8,12H,5,9-11H2,1-4H3,(H,21,23)
InChIKeyPRSHJINVYMYZDB-UHFFFAOYSA-N
XLogP3.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
The IUPAC name of propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate (CID 2922167) is propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate.
What is the SMILES notation for propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
The canonical SMILES for propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate is CCCOC(=O)c1cccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c1.
What is the InChIKey of propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
The InChIKey is PRSHJINVYMYZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-5-11-25-15(22)13-7-6-8-14(12-13)21-16(23)20-10-9-19(4,17(24)26-20)18(20,2)3/h6-8,12H,5,9-11H2,1-4H3,(H,21,23).
What are the key properties of propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate?
propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate has a molecular weight of 359.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate is sourced from PubChem (CID 2922167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).