[1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

C16H22F3NO3 — CID 101333973

IUPAC[1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F3NO3/c1-14(2,23-13(22)16(17,18)19)12(21)20-15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,3-8H2,1-2H3,(H,20,21)
InChIKeyJDOJPFYKKDVENL-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.96
Rot. Bonds3

About [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

[1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 101333973) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID101333973
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name[1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F3NO3/c1-14(2,23-13(22)16(17,18)19)12(21)20-15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,3-8H2,1-2H3,(H,20,21)
InChIKeyJDOJPFYKKDVENL-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 101333973) is [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is CC(C)(OC(=O)C(F)(F)F)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is JDOJPFYKKDVENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-14(2,23-13(22)16(17,18)19)12(21)20-15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,3-8H2,1-2H3,(H,20,21).
What are the key properties of [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
[1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 333.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101333973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).