tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate

C13H22F3NO3 — CID 147131952

IUPACtert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate
SMILESCCC[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-5-6-9(7-10(18)20-12(2,3)4)11(19)17-8-13(14,15)16/h9H,5-8H2,1-4H3,(H,17,19)/t9-/m0/s1
InChIKeyBQJWTOZRLJODCI-VIFPVBQESA-N
MW297.32 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate

tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate (PubChem CID 147131952) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate
PubChem CID147131952
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nametert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate
SMILESCCC[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-5-6-9(7-10(18)20-12(2,3)4)11(19)17-8-13(14,15)16/h9H,5-8H2,1-4H3,(H,17,19)/t9-/m0/s1
InChIKeyBQJWTOZRLJODCI-VIFPVBQESA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
CID 162406055
Tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate
CID 58135782
Tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate
CID 59458466
Tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate
CID 89018944
Tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate
CID 89019126
tert-Butyl 2-(4,4-difluoropiperidin-3-yl)acetate
CID 115040712
Butyl 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 117730103
Butyl 2-propyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 117937240
3,3-Difluorobutan-2-yl 2-(6-oxopiperidin-3-yl)acetate
CID 146558253
Tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate
CID 147259856
Tert-butyl 2-[1-(2,2,2-trifluoroethylcarbamoyl)cyclobutyl]acetate
CID 148135365
tert-butyl 2-[(3R,5R)-5-(trifluoromethyl)piperidin-3-yl]acetate
CID 148749718

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate?
The IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate (CID 147131952) is tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate.
What is the SMILES notation for tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate?
The canonical SMILES for tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate is CCC[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate?
The InChIKey is BQJWTOZRLJODCI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-5-6-9(7-10(18)20-12(2,3)4)11(19)17-8-13(14,15)16/h9H,5-8H2,1-4H3,(H,17,19)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate?
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate has a molecular weight of 297.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate is sourced from PubChem (CID 147131952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).