(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

C17H22F3NO3 — CID 21063648

IUPAC(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(O)(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-3-13(2,17(18,19)20)12(22)24-16-6-11-4-14(8-16,10-21)7-15(23,5-11)9-16/h11,23H,3-9H2,1-2H3
InChIKeyRIEOXWPDSLLHLM-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.49
Rot. Bonds3

About (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063648) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063648
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(O)(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-3-13(2,17(18,19)20)12(22)24-16-6-11-4-14(8-16,10-21)7-15(23,5-11)9-16/h11,23H,3-9H2,1-2H3
InChIKeyRIEOXWPDSLLHLM-UHFFFAOYSA-N
XLogP3.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-5-hydroxy-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide
CID 21063661
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
CID 123790866
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide
CID 21063654
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 58264717

Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 21063648) is (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(O)(CC(C#N)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is RIEOXWPDSLLHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-3-13(2,17(18,19)20)12(22)24-16-6-11-4-14(8-16,10-21)7-15(23,5-11)9-16/h11,23H,3-9H2,1-2H3.
What are the key properties of (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 345.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).