[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate

C19H26O2 — CID 102316654

IUPAC[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
SMILESCC(C(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C19H26O2/c1-13(14-8-6-5-7-9-14)17(20)21-16-12-15-10-11-19(16,4)18(15,2)3/h5-9,13,15-16H,10-12H2,1-4H3/t13?,15-,16+,19+/m1/s1
InChIKeyOCGLENNMJYKBKX-KWWULPIVSA-N
MW286.41 g/mol
LogP4.55
Rot. Bonds3

About [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate

[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate (PubChem CID 102316654) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
PubChem CID102316654
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
SMILESCC(C(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C19H26O2/c1-13(14-8-6-5-7-9-14)17(20)21-16-12-15-10-11-19(16,4)18(15,2)3/h5-9,13,15-16H,10-12H2,1-4H3/t13?,15-,16+,19+/m1/s1
InChIKeyOCGLENNMJYKBKX-KWWULPIVSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate with MolForge

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
[(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-sulfanylpropanoate
CID 107018949
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
CID 21339948
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 23351447

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate?
The IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate (CID 102316654) is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate.
What is the SMILES notation for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate?
The canonical SMILES for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate is CC(C(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)c1ccccc1.
What is the InChIKey of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate?
The InChIKey is OCGLENNMJYKBKX-KWWULPIVSA-N. The full InChI is InChI=1S/C19H26O2/c1-13(14-8-6-5-7-9-14)17(20)21-16-12-15-10-11-19(16,4)18(15,2)3/h5-9,13,15-16H,10-12H2,1-4H3/t13?,15-,16+,19+/m1/s1.
What are the key properties of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate?
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate has a molecular weight of 286.41 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate is sourced from PubChem (CID 102316654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).