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

C20H28O2 — CID 15524551

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C20H28O2/c1-5-16(14-9-7-6-8-10-14)18(21)22-17-13-15-11-12-20(17,4)19(15,2)3/h6-10,15-17H,5,11-13H2,1-4H3/t15-,16-,17+,20+/m0/s1
InChIKeyOBUJBOYDPVZVLI-MIALQEHNSA-N
MW300.44 g/mol
LogP4.94
Rot. Bonds4

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

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate (PubChem CID 15524551) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
PubChem CID15524551
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C20H28O2/c1-5-16(14-9-7-6-8-10-14)18(21)22-17-13-15-11-12-20(17,4)19(15,2)3/h6-10,15-17H,5,11-13H2,1-4H3/t15-,16-,17+,20+/m0/s1
InChIKeyOBUJBOYDPVZVLI-MIALQEHNSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate (CID 15524551) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)c1ccccc1.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate?
The InChIKey is OBUJBOYDPVZVLI-MIALQEHNSA-N. The full InChI is InChI=1S/C20H28O2/c1-5-16(14-9-7-6-8-10-14)18(21)22-17-13-15-11-12-20(17,4)19(15,2)3/h6-10,15-17H,5,11-13H2,1-4H3/t15-,16-,17+,20+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate has a molecular weight of 300.44 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 15524551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).