[(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate

C21H32O2 — CID 13007287

IUPAC[(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate
SMILESCC[C@]1(OC(=O)CC23CC4CC(CC(C4)C2)C3)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H32O2/c1-2-21(12-14-3-4-18(21)8-14)23-19(22)13-20-9-15-5-16(10-20)7-17(6-15)11-20/h14-18H,2-13H2,1H3/t14-,15?,16?,17?,18+,20?,21+/m1/s1
InChIKeyQEARLMPEIJYNDL-IREQUZKTSA-N
MW316.49 g/mol
LogP5.10
Rot. Bonds4

About [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate

[(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate (PubChem CID 13007287) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate
PubChem CID13007287
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name[(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate
SMILESCC[C@]1(OC(=O)CC23CC4CC(CC(C4)C2)C3)C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H32O2/c1-2-21(12-14-3-4-18(21)8-14)23-19(22)13-20-9-15-5-16(10-20)7-17(6-15)11-20/h14-18H,2-13H2,1H3/t14-,15?,16?,17?,18+,20?,21+/m1/s1
InChIKeyQEARLMPEIJYNDL-IREQUZKTSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate?
The IUPAC name of [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate (CID 13007287) is [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate is CC[C@]1(OC(=O)CC23CC4CC(CC(C4)C2)C3)C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate?
The InChIKey is QEARLMPEIJYNDL-IREQUZKTSA-N. The full InChI is InChI=1S/C21H32O2/c1-2-21(12-14-3-4-18(21)8-14)23-19(22)13-20-9-15-5-16(10-20)7-17(6-15)11-20/h14-18H,2-13H2,1H3/t14-,15?,16?,17?,18+,20?,21+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate?
[(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate has a molecular weight of 316.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 13007287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).