[(5S,7R)-3-cyano-1-adamantyl] acetate

C13H17NO2 — CID 721763

IUPAC[(5S,7R)-3-cyano-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@@H]3C[C@@H](CC(C#N)(C3)C1)C2
InChIInChI=1S/C13H17NO2/c1-9(15)16-13-5-10-2-11(6-13)4-12(3-10,7-13)8-14/h10-11H,2-7H2,1H3/t10-,11+,12?,13?
InChIKeyQSROKNDYZRZCLD-MPEURRAXSA-N
MW219.28 g/mol
LogP2.41
Rot. Bonds1

About [(5S,7R)-3-cyano-1-adamantyl] acetate

[(5S,7R)-3-cyano-1-adamantyl] acetate (PubChem CID 721763) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(5S,7R)-3-cyano-1-adamantyl] acetate.

Molecular Properties

Compound Name[(5S,7R)-3-cyano-1-adamantyl] acetate
PubChem CID721763
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(5S,7R)-3-cyano-1-adamantyl] acetate
SMILESCC(=O)OC12C[C@@H]3C[C@@H](CC(C#N)(C3)C1)C2
InChIInChI=1S/C13H17NO2/c1-9(15)16-13-5-10-2-11(6-13)4-12(3-10,7-13)8-14/h10-11H,2-7H2,1H3/t10-,11+,12?,13?
InChIKeyQSROKNDYZRZCLD-MPEURRAXSA-N
XLogP2.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyladamantane-1-carbonitrile
CID 15744497
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
sodium;1-adamantyl acetate;hydride
CID 174617949
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate
CID 123322608
(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766721
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
CID 66766692
(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate
CID 123586218
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-cyano-1-adamantyl] acetate?
The IUPAC name of [(5S,7R)-3-cyano-1-adamantyl] acetate (CID 721763) is [(5S,7R)-3-cyano-1-adamantyl] acetate.
What is the SMILES notation for [(5S,7R)-3-cyano-1-adamantyl] acetate?
The canonical SMILES for [(5S,7R)-3-cyano-1-adamantyl] acetate is CC(=O)OC12C[C@@H]3C[C@@H](CC(C#N)(C3)C1)C2.
What is the InChIKey of [(5S,7R)-3-cyano-1-adamantyl] acetate?
The InChIKey is QSROKNDYZRZCLD-MPEURRAXSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(15)16-13-5-10-2-11(6-13)4-12(3-10,7-13)8-14/h10-11H,2-7H2,1H3/t10-,11+,12?,13?.
What are the key properties of [(5S,7R)-3-cyano-1-adamantyl] acetate?
[(5S,7R)-3-cyano-1-adamantyl] acetate has a molecular weight of 219.28 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-cyano-1-adamantyl] acetate is sourced from PubChem (CID 721763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).