(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate

C13H22F3NO2 — CID 79799049

IUPAC(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
SMILESCC1CC(OC(=O)C(C)(N)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C13H22F3NO2/c1-8-5-9(7-11(2,3)6-8)19-10(18)12(4,17)13(14,15)16/h8-9H,5-7,17H2,1-4H3
InChIKeyRLTHBELWVRBFHM-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.02
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate

(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 79799049) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
PubChem CID79799049
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
SMILESCC1CC(OC(=O)C(C)(N)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C13H22F3NO2/c1-8-5-9(7-11(2,3)6-8)19-10(18)12(4,17)13(14,15)16/h8-9H,5-7,17H2,1-4H3
InChIKeyRLTHBELWVRBFHM-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3,5-trimethylcyclohexyl) (2R)-2-amino-3,3-dimethylbutanoate
CID 113353136
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
(3,3,5-trimethylcyclohexyl) 2-(aminomethyl)-4,4-dimethylpentanoate
CID 107475315
(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate
CID 102621159
(3,3,5-trimethylcyclohexyl) (2S)-2-amino-3-hydroxypropanoate
CID 61303672
(3,3,5-trimethylcyclohexyl) 4-methylpiperidine-4-carboxylate
CID 63123585
(3,3,5-trimethylcyclohexyl) 4-aminobutanoate
CID 61304471
(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 71616044
(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate
CID 78923050
(3,3,5-trimethylcyclohexyl) 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoate
CID 19025876
(3,3,5-trimethylcyclohexyl) 2-aminocyclohexane-1-carboxylate
CID 64815702
(3,3,5-trimethylcyclohexyl) (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 61303673

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate (CID 79799049) is (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate is CC1CC(OC(=O)C(C)(N)C(F)(F)F)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is RLTHBELWVRBFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-8-5-9(7-11(2,3)6-8)19-10(18)12(4,17)13(14,15)16/h8-9H,5-7,17H2,1-4H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 281.32 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 79799049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).