(3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate

C16H22FNO3 — CID 21063649

IUPAC(3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate
SMILESCC(F)C(C)C(=O)OC12CC3CC(O)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C16H22FNO3/c1-10(11(2)17)13(19)21-16-5-12-3-14(7-16,9-18)6-15(20,4-12)8-16/h10-12,20H,3-8H2,1-2H3
InChIKeyKBIOGZGDQCRSNE-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.50
Rot. Bonds3

About (3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate

(3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate (PubChem CID 21063649) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate
PubChem CID21063649
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate
SMILESCC(F)C(C)C(=O)OC12CC3CC(O)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C16H22FNO3/c1-10(11(2)17)13(19)21-16-5-12-3-14(7-16,9-18)6-15(20,4-12)8-16/h10-12,20H,3-8H2,1-2H3
InChIKeyKBIOGZGDQCRSNE-UHFFFAOYSA-N
XLogP2.50
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate?
The IUPAC name of (3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate (CID 21063649) is (3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate.
What is the SMILES notation for (3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate?
The canonical SMILES for (3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate is CC(F)C(C)C(=O)OC12CC3CC(O)(CC(C#N)(C3)C1)C2.
What is the InChIKey of (3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate?
The InChIKey is KBIOGZGDQCRSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-10(11(2)17)13(19)21-16-5-12-3-14(7-16,9-18)6-15(20,4-12)8-16/h10-12,20H,3-8H2,1-2H3.
What are the key properties of (3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate?
(3-cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate has a molecular weight of 295.35 g/mol, XLogP of 2.50, 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) 3-fluoro-2-methylbutanoate is sourced from PubChem (CID 21063649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).