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

C16H17F2NO3 — CID 6558833

IUPAC(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1F)OC2=O
InChIInChI=1S/C16H17F2NO3/c1-14(2)15(3)6-7-16(14,22-13(15)21)12(20)19-11-5-4-9(17)8-10(11)18/h4-5,8H,6-7H2,1-3H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyISLONOZKUMQREE-HOTGVXAUSA-N
MW309.31 g/mol
LogP3.03
Rot. Bonds2

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

(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6558833) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6558833
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1F)OC2=O
InChIInChI=1S/C16H17F2NO3/c1-14(2)15(3)6-7-16(14,22-13(15)21)12(20)19-11-5-4-9(17)8-10(11)18/h4-5,8H,6-7H2,1-3H3,(H,19,20)/t15-,16-/m0/s1
InChIKeyISLONOZKUMQREE-HOTGVXAUSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2972132
(1R,4R)-N-(4-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544490
(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98086008
(1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 7371892
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858633
N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
CID 163125569
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98152064
(1R,4S)-4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 7082104

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6558833) is (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1F)OC2=O.
What is the InChIKey of (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ISLONOZKUMQREE-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-14(2)15(3)6-7-16(14,22-13(15)21)12(20)19-11-5-4-9(17)8-10(11)18/h4-5,8H,6-7H2,1-3H3,(H,19,20)/t15-,16-/m0/s1.
What are the key properties of (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 309.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6558833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).