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

C17H18F3NO4 — CID 2231123

IUPAC(1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C17H18F3NO4/c1-14(2)15(3)8-9-16(14,25-13(15)23)12(22)21-10-4-6-11(7-5-10)24-17(18,19)20/h4-7H,8-9H2,1-3H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyMWMSZDFBWCRDIT-CVEARBPZSA-N
MW357.33 g/mol
LogP3.65
Rot. Bonds3

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

(1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2231123) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is (1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2231123
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name(1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C17H18F3NO4/c1-14(2)15(3)8-9-16(14,25-13(15)23)12(22)21-10-4-6-11(7-5-10)24-17(18,19)20/h4-7H,8-9H2,1-3H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyMWMSZDFBWCRDIT-CVEARBPZSA-N
XLogP3.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2231123) is (1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC[C@]1(C)C(=O)O2.
What is the InChIKey of (1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is MWMSZDFBWCRDIT-CVEARBPZSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-14(2)15(3)8-9-16(14,25-13(15)23)12(22)21-10-4-6-11(7-5-10)24-17(18,19)20/h4-7H,8-9H2,1-3H3,(H,21,22)/t15-,16+/m1/s1.
What are the key properties of (1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 357.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2231123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).