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

C12H20O3 — CID 118564593

IUPAC[(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate
SMILESCO[C@H](COC(C)=O)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C12H20O3/c1-8(13)15-7-12(14-2)11-6-9-3-4-10(11)5-9/h9-12H,3-7H2,1-2H3/t9-,10+,11?,12-/m1/s1
InChIKeyMOZJDPNNEKPGMU-AYLPWXGPSA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds4

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

[(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate (PubChem CID 118564593) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate
PubChem CID118564593
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate
SMILESCO[C@H](COC(C)=O)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C12H20O3/c1-8(13)15-7-12(14-2)11-6-9-3-4-10(11)5-9/h9-12H,3-7H2,1-2H3/t9-,10+,11?,12-/m1/s1
InChIKeyMOZJDPNNEKPGMU-AYLPWXGPSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate?
The IUPAC name of [(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate (CID 118564593) is [(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate.
What is the SMILES notation for [(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate?
The canonical SMILES for [(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate is CO[C@H](COC(C)=O)C1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate?
The InChIKey is MOZJDPNNEKPGMU-AYLPWXGPSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(13)15-7-12(14-2)11-6-9-3-4-10(11)5-9/h9-12H,3-7H2,1-2H3/t9-,10+,11?,12-/m1/s1.
What are the key properties of [(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate?
[(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-2-methoxyethyl] acetate is sourced from PubChem (CID 118564593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).