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

C16H26N2O4 — CID 2972893

IUPAC4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCN3CCOCC3)(OC1=O)C2(C)C
InChIInChI=1S/C16H26N2O4/c1-14(2)15(3)4-5-16(14,22-13(15)20)12(19)17-6-7-18-8-10-21-11-9-18/h4-11H2,1-3H3,(H,17,19)
InChIKeyLKLDTEBJTWIVJQ-UHFFFAOYSA-N
MW310.39 g/mol
LogP0.56
Rot. Bonds4

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

4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2972893) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2972893
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCN3CCOCC3)(OC1=O)C2(C)C
InChIInChI=1S/C16H26N2O4/c1-14(2)15(3)4-5-16(14,22-13(15)20)12(19)17-6-7-18-8-10-21-11-9-18/h4-11H2,1-3H3,(H,17,19)
InChIKeyLKLDTEBJTWIVJQ-UHFFFAOYSA-N
XLogP0.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2972893) is 4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)NCCN3CCOCC3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is LKLDTEBJTWIVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-14(2)15(3)4-5-16(14,22-13(15)20)12(19)17-6-7-18-8-10-21-11-9-18/h4-11H2,1-3H3,(H,17,19).
What are the key properties of 4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 310.39 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-N-(2-morpholin-4-ylethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2972893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).