[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

C15H19NO4 — CID 163429664

IUPAC[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)[C@@]3(C#N)C2
InChIInChI=1S/C15H19NO4/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16/h8-11H,4-6H2,1-3H3/t8?,9?,10?,11?,15-/m1/s1
InChIKeyAPKITPYGTJKGHY-FQXHQVBWSA-N
MW277.32 g/mol
LogP1.81
Rot. Bonds3

About [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (PubChem CID 163429664) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
PubChem CID163429664
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)[C@@]3(C#N)C2
InChIInChI=1S/C15H19NO4/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16/h8-11H,4-6H2,1-3H3/t8?,9?,10?,11?,15-/m1/s1
InChIKeyAPKITPYGTJKGHY-FQXHQVBWSA-N
XLogP1.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 161072329
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158417278
4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 167709344
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 170089351
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-2-fluoro-4,4-dimethylpentanoate
CID 167232165
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
CID 123593841
2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 129309000
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4,4-dimethylpentanoate
CID 91480973
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4,4-dimethyl-2-propan-2-ylpentanoate
CID 123351974
bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);bis((6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);bis((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate
CID 160989209
(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate
CID 123377136

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (CID 163429664) is [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)[C@@]3(C#N)C2.
What is the InChIKey of [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is APKITPYGTJKGHY-FQXHQVBWSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16/h8-11H,4-6H2,1-3H3/t8?,9?,10?,11?,15-/m1/s1.
What are the key properties of [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 277.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 163429664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).