methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate

C15H20F3NO3 — CID 2835991

IUPACmethyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)C(NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F3NO3/c1-22-12(20)11(19-13(21)15(16,17)18)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-11H,2-7H2,1H3,(H,19,21)
InChIKeyJIXLEAUFXZCQTF-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate

methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 2835991) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID2835991
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Namemethyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)C(NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20F3NO3/c1-22-12(20)11(19-13(21)15(16,17)18)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-11H,2-7H2,1H3,(H,19,21)
InChIKeyJIXLEAUFXZCQTF-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
methyl (2R)-2-(1-adamantyl)-2-(propan-2-ylcarbamoylamino)acetate
CID 7233068
2-(1-bicyclo[1.1.1]pentanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 167481342
methyl 2-(1-adamantyl)-2-(propylcarbamoylamino)acetate
CID 2999654
methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
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methyl 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 4017975
methyl 2-(1-adamantyl)-2-(cyclohexylcarbamoylamino)acetate
CID 4628350
methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
CID 7079957
[(1R)-1-(1-adamantyl)-2-methoxy-2-oxoethyl]azanium
CID 7482124
methyl 2-(1-adamantyl)-2-[(3-chlorobenzoyl)amino]acetate
CID 2882583
methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate
CID 7065665
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 2835991) is methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate is COC(=O)C(NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is JIXLEAUFXZCQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-22-12(20)11(19-13(21)15(16,17)18)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-11H,2-7H2,1H3,(H,19,21).
What are the key properties of methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate?
methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 319.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 2835991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).