tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate

C13H23F3N2O3 — CID 11109736

IUPACtert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCN(CCC[C@H](N)CC(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-12(2,3)21-10(19)8-9(17)6-5-7-18(4)11(20)13(14,15)16/h9H,5-8,17H2,1-4H3/t9-/m0/s1
InChIKeyVNFCMIWXEZEYAW-VIFPVBQESA-N
MW312.33 g/mol
LogP1.85
Rot. Bonds6

About tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate

tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 11109736) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID11109736
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Nametert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCN(CCC[C@H](N)CC(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-12(2,3)21-10(19)8-9(17)6-5-7-18(4)11(20)13(14,15)16/h9H,5-8,17H2,1-4H3/t9-/m0/s1
InChIKeyVNFCMIWXEZEYAW-VIFPVBQESA-N
XLogP1.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-aminodecanoate
CID 165357180
2,2,2-trifluoro-N-methyl-N-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 58971605
N-(3-amino-4-methylpentyl)-2,2,2-trifluoro-N-methylacetamide
CID 81483985
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl N-[2-[2-[methyl-(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl]-N-propan-2-ylcarbamate
CID 58007136
tert-butyl (3S,5R)-3-amino-5-methylnonanoate
CID 86594296
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
2,2,2-trifluoro-N-methyl-N-[2-[methyl-[2-[methyl-(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]acetamide
CID 91721400
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate
CID 88580512

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate (CID 11109736) is tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate is CN(CCC[C@H](N)CC(=O)OC(C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is VNFCMIWXEZEYAW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-12(2,3)21-10(19)8-9(17)6-5-7-18(4)11(20)13(14,15)16/h9H,5-8,17H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate?
tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 312.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-6-[methyl-(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 11109736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).