[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate

C17H22F3NO4 — CID 163871504

IUPAC[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(=O)NC(=O)C12CC3CC(CC(OC(=O)C(C)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C17H22F3NO4/c1-9(17(18,19)20)13(23)25-16-6-11-3-12(7-16)5-15(4-11,8-16)14(24)21-10(2)22/h9,11-12H,3-8H2,1-2H3,(H,21,22,24)
InChIKeyLKZKBNFSZXVWPK-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.73
Rot. Bonds3

About [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate

[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 163871504) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate
PubChem CID163871504
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(=O)NC(=O)C12CC3CC(CC(OC(=O)C(C)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C17H22F3NO4/c1-9(17(18,19)20)13(23)25-16-6-11-3-12(7-16)5-15(4-11,8-16)14(24)21-10(2)22/h9,11-12H,3-8H2,1-2H3,(H,21,22,24)
InChIKeyLKZKBNFSZXVWPK-UHFFFAOYSA-N
XLogP2.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate (CID 163871504) is [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate is CC(=O)NC(=O)C12CC3CC(CC(OC(=O)C(C)C(F)(F)F)(C3)C1)C2.
What is the InChIKey of [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is LKZKBNFSZXVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-9(17(18,19)20)13(23)25-16-6-11-3-12(7-16)5-15(4-11,8-16)14(24)21-10(2)22/h9,11-12H,3-8H2,1-2H3,(H,21,22,24).
What are the key properties of [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate?
[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 361.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 163871504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).