(3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate

C16H22FNO2 — CID 58599999

IUPAC(3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate
SMILESCC(F)C(C)C(=O)OC12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C16H22FNO2/c1-10(11(2)17)14(19)20-16-6-12-3-13(7-16)5-15(4-12,8-16)9-18/h10-13H,3-8H2,1-2H3
InChIKeyALRGMJOSJINLBW-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.39
Rot. Bonds3

About (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate

(3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate (PubChem CID 58599999) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate
PubChem CID58599999
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name(3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate
SMILESCC(F)C(C)C(=O)OC12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C16H22FNO2/c1-10(11(2)17)14(19)20-16-6-12-3-13(7-16)5-15(4-12,8-16)9-18/h10-13H,3-8H2,1-2H3
InChIKeyALRGMJOSJINLBW-UHFFFAOYSA-N
XLogP3.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063576
2-(3-Cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
CID 21063577
1-Adamantyl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063585
(3,5-Dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063630
(3,5-Dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate
CID 21063631
(3-Cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063635
(5-Cyano-2-methyl-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063644
(5-Cyano-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063645
(3-Cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063647
(3-Cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063648
(3-Cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 21063649
(3,5-Dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58571454

Frequently Asked Questions

What is the IUPAC name of (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate?
The IUPAC name of (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate (CID 58599999) is (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate.
What is the SMILES notation for (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate?
The canonical SMILES for (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate is CC(F)C(C)C(=O)OC12CC3CC(CC(C#N)(C3)C1)C2.
What is the InChIKey of (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate?
The InChIKey is ALRGMJOSJINLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-10(11(2)17)14(19)20-16-6-12-3-13(7-16)5-15(4-12,8-16)9-18/h10-13H,3-8H2,1-2H3.
What are the key properties of (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate?
(3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate has a molecular weight of 279.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-1-adamantyl) 3-fluoro-2-methylbutanoate is sourced from PubChem (CID 58599999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).