[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate

C18H25NO2 — CID 124661412

IUPAC[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate
SMILESC[C@H]1[C@@H](OC(=O)[C@@H](C)c2ccncc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H25NO2/c1-11(13-5-7-19-8-6-13)17(20)21-16-10-14-9-15(12(16)2)18(14,3)4/h5-8,11-12,14-16H,9-10H2,1-4H3/t11-,12+,14+,15-,16-/m0/s1
InChIKeyLCPONYRJSJHDHY-RIMJYPKNSA-N
MW287.40 g/mol
LogP3.80
Rot. Bonds3

About [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate

[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate (PubChem CID 124661412) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate
PubChem CID124661412
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate
SMILESC[C@H]1[C@@H](OC(=O)[C@@H](C)c2ccncc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H25NO2/c1-11(13-5-7-19-8-6-13)17(20)21-16-10-14-9-15(12(16)2)18(14,3)4/h5-8,11-12,14-16H,9-10H2,1-4H3/t11-,12+,14+,15-,16-/m0/s1
InChIKeyLCPONYRJSJHDHY-RIMJYPKNSA-N
XLogP3.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate?
The IUPAC name of [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate (CID 124661412) is [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate.
What is the SMILES notation for [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate?
The canonical SMILES for [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate is C[C@H]1[C@@H](OC(=O)[C@@H](C)c2ccncc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate?
The InChIKey is LCPONYRJSJHDHY-RIMJYPKNSA-N. The full InChI is InChI=1S/C18H25NO2/c1-11(13-5-7-19-8-6-13)17(20)21-16-10-14-9-15(12(16)2)18(14,3)4/h5-8,11-12,14-16H,9-10H2,1-4H3/t11-,12+,14+,15-,16-/m0/s1.
What are the key properties of [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate?
[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate has a molecular weight of 287.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-pyridin-4-ylpropanoate is sourced from PubChem (CID 124661412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).