[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate

C20H24FNO2 — CID 102391397

IUPAC[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(F)(C#N)C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C20H24FNO2/c1-13-5-7-14(8-6-13)20(21,12-22)17(23)24-16-11-15-9-10-19(16,4)18(15,2)3/h5-8,15-16H,9-11H2,1-4H3/t15-,16-,19+,20?/m1/s1
InChIKeyAZSMSFBBHVBKOY-IFKBGDBLSA-N
MW329.41 g/mol
LogP4.44
Rot. Bonds3

About [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate (PubChem CID 102391397) has the molecular formula C20H24FNO2 and a molecular weight of 329.41 g/mol. Its IUPAC name is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate
PubChem CID102391397
Molecular FormulaC20H24FNO2
Molecular Weight329.41 g/mol
Exact Mass329.18
IUPAC Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(F)(C#N)C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C20H24FNO2/c1-13-5-7-14(8-6-13)20(21,12-22)17(23)24-16-11-15-9-10-19(16,4)18(15,2)3/h5-8,15-16H,9-11H2,1-4H3/t15-,16-,19+,20?/m1/s1
InChIKeyAZSMSFBBHVBKOY-IFKBGDBLSA-N
XLogP4.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate with MolForge

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3-tetrafluoropropanoate
CID 114033260
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate
CID 4241525
bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate
CID 11271457
3,3,3-trifluoro-2-hydroxy-2-(4-methylphenyl)-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanamide
CID 11728352
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
The IUPAC name of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate (CID 102391397) is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate.
What is the SMILES notation for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
The canonical SMILES for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate is Cc1ccc(C(F)(C#N)C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1.
What is the InChIKey of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
The InChIKey is AZSMSFBBHVBKOY-IFKBGDBLSA-N. The full InChI is InChI=1S/C20H24FNO2/c1-13-5-7-14(8-6-13)20(21,12-22)17(23)24-16-11-15-9-10-19(16,4)18(15,2)3/h5-8,15-16H,9-11H2,1-4H3/t15-,16-,19+,20?/m1/s1.
What are the key properties of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate has a molecular weight of 329.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate is sourced from PubChem (CID 102391397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).