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

C12H20F3NO3 — CID 22213071

IUPAChexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCC(C)OC(=O)[C@H](C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-6-7-8(2)19-10(17)9(3)16(4)11(18)12(13,14)15/h8-9H,5-7H2,1-4H3/t8?,9-/m0/s1
InChIKeyXXYARTAGZCRSNJ-GKAPJAKFSA-N
MW283.29 g/mol
LogP2.52
Rot. Bonds6

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

hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 22213071) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namehexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID22213071
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namehexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCC(C)OC(=O)[C@H](C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-6-7-8(2)19-10(17)9(3)16(4)11(18)12(13,14)15/h8-9H,5-7H2,1-4H3/t8?,9-/m0/s1
InChIKeyXXYARTAGZCRSNJ-GKAPJAKFSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (CID 22213071) is hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is CCCCC(C)OC(=O)[C@H](C)N(C)C(=O)C(F)(F)F.
What is the InChIKey of hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is XXYARTAGZCRSNJ-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-6-7-8(2)19-10(17)9(3)16(4)11(18)12(13,14)15/h8-9H,5-7H2,1-4H3/t8?,9-/m0/s1.
What are the key properties of hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 283.29 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 22213071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).