hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C13H22F3NO3 — CID 22212742

IUPAChexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H22F3NO3/c1-5-6-7-9(4)20-11(18)10(8(2)3)17-12(19)13(14,15)16/h8-10H,5-7H2,1-4H3,(H,17,19)/t9?,10-/m0/s1
InChIKeyGSRFECFXHWUDPG-AXDSSHIGSA-N
MW297.32 g/mol
LogP2.81
Rot. Bonds7

About hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 22212742) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namehexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID22212742
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Namehexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H22F3NO3/c1-5-6-7-9(4)20-11(18)10(8(2)3)17-12(19)13(14,15)16/h8-10H,5-7H2,1-4H3,(H,17,19)/t9?,10-/m0/s1
InChIKeyGSRFECFXHWUDPG-AXDSSHIGSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 22212742) is hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is GSRFECFXHWUDPG-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-5-6-7-9(4)20-11(18)10(8(2)3)17-12(19)13(14,15)16/h8-10H,5-7H2,1-4H3,(H,17,19)/t9?,10-/m0/s1.
What are the key properties of hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 297.32 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 22212742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).