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

C12H16F3NO3 — CID 6546282

IUPAC(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)NCC(F)(F)F)OC2=O
InChIInChI=1S/C12H16F3NO3/c1-9(2)10(3)4-5-11(9,19-8(10)18)7(17)16-6-12(13,14)15/h4-6H2,1-3H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyPMZGZVHALWRQHW-QWRGUYRKSA-N
MW279.26 g/mol
LogP1.79
Rot. Bonds2

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

(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6546282) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is (1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6546282
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)NCC(F)(F)F)OC2=O
InChIInChI=1S/C12H16F3NO3/c1-9(2)10(3)4-5-11(9,19-8(10)18)7(17)16-6-12(13,14)15/h4-6H2,1-3H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyPMZGZVHALWRQHW-QWRGUYRKSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6546282) is (1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)NCC(F)(F)F)OC2=O.
What is the InChIKey of (1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is PMZGZVHALWRQHW-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-9(2)10(3)4-5-11(9,19-8(10)18)7(17)16-6-12(13,14)15/h4-6H2,1-3H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 279.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6546282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).