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

C13H21NO3 — CID 5238680

IUPAC4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C13H21NO3/c1-5-8-14-9(15)13-7-6-12(4,10(16)17-13)11(13,2)3/h5-8H2,1-4H3,(H,14,15)
InChIKeyTVCXVUDKLSSREJ-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.63
Rot. Bonds3

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

4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 5238680) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID5238680
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C13H21NO3/c1-5-8-14-9(15)13-7-6-12(4,10(16)17-13)11(13,2)3/h5-8H2,1-4H3,(H,14,15)
InChIKeyTVCXVUDKLSSREJ-UHFFFAOYSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 5238680) is 4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is TVCXVUDKLSSREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-8-14-9(15)13-7-6-12(4,10(16)17-13)11(13,2)3/h5-8H2,1-4H3,(H,14,15).
What are the key properties of 4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 239.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxo-N-propyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 5238680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).