[(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

C15H21NO3 — CID 9127727

IUPAC[(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESC[C@@H](C#N)OC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C15H21NO3/c1-10(8-16)19-13(17)7-14-3-11-2-12(4-14)6-15(18,5-11)9-14/h10-12,18H,2-7,9H2,1H3/t10-,11-,12+,14?,15?/m0/s1
InChIKeyVGCJIRHTJZJKPZ-XFWYZCMDSA-N
MW263.34 g/mol
LogP2.16
Rot. Bonds3

About [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

[(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9127727) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9127727
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESC[C@@H](C#N)OC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C15H21NO3/c1-10(8-16)19-13(17)7-14-3-11-2-12(4-14)6-15(18,5-11)9-14/h10-12,18H,2-7,9H2,1H3/t10-,11-,12+,14?,15?/m0/s1
InChIKeyVGCJIRHTJZJKPZ-XFWYZCMDSA-N
XLogP2.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9127727) is [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is C[C@@H](C#N)OC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is VGCJIRHTJZJKPZ-XFWYZCMDSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(8-16)19-13(17)7-14-3-11-2-12(4-14)6-15(18,5-11)9-14/h10-12,18H,2-7,9H2,1H3/t10-,11-,12+,14?,15?/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 263.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9127727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).