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

C19H28FNO2 — CID 21063577

IUPAC2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(C)(C)C12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C19H28FNO2/c1-5-17(4,20)15(22)23-16(2,3)19-9-13-6-14(10-19)8-18(7-13,11-19)12-21/h13-14H,5-11H2,1-4H3
InChIKeyWLMCGAFGSBCRGI-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.56
Rot. Bonds4

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

2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate (PubChem CID 21063577) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
PubChem CID21063577
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(C)(C)C12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C19H28FNO2/c1-5-17(4,20)15(22)23-16(2,3)19-9-13-6-14(10-19)8-18(7-13,11-19)12-21/h13-14H,5-11H2,1-4H3
InChIKeyWLMCGAFGSBCRGI-UHFFFAOYSA-N
XLogP4.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-Adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 20756251
2-(3-Cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063576
(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-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 58599999
(5-Cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 58600005
(5-Cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58820893
2-(1-Adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
CID 58823644
1-Adamantylmethyl 2-cyano-2-fluoropropanoate
CID 118531094

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate?
The IUPAC name of 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate (CID 21063577) is 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate.
What is the SMILES notation for 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate?
The canonical SMILES for 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC(C)(C)C12CC3CC(CC(C#N)(C3)C1)C2.
What is the InChIKey of 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate?
The InChIKey is WLMCGAFGSBCRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-5-17(4,20)15(22)23-16(2,3)19-9-13-6-14(10-19)8-18(7-13,11-19)12-21/h13-14H,5-11H2,1-4H3.
What are the key properties of 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate?
2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate has a molecular weight of 321.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 21063577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).