methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate

C14H22F3NO3 — CID 102062049

IUPACmethyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESC=CCC(C[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H22F3NO3/c1-5-6-10(12(19)21-4)8-11(7-9(2)3)18-13(20)14(15,16)17/h5,9-11H,1,6-8H2,2-4H3,(H,18,20)/t10?,11-/m1/s1
InChIKeyAONHSJIVKQYCKD-RRKGBCIJSA-N
MW309.33 g/mol
LogP2.84
Rot. Bonds8

About methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate

methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate (PubChem CID 102062049) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate
PubChem CID102062049
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Namemethyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESC=CCC(C[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H22F3NO3/c1-5-6-10(12(19)21-4)8-11(7-9(2)3)18-13(20)14(15,16)17/h5,9-11H,1,6-8H2,2-4H3,(H,18,20)/t10?,11-/m1/s1
InChIKeyAONHSJIVKQYCKD-RRKGBCIJSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The IUPAC name of methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate (CID 102062049) is methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate.
What is the SMILES notation for methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The canonical SMILES for methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate is C=CCC(C[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The InChIKey is AONHSJIVKQYCKD-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-5-6-10(12(19)21-4)8-11(7-9(2)3)18-13(20)14(15,16)17/h5,9-11H,1,6-8H2,2-4H3,(H,18,20)/t10?,11-/m1/s1.
What are the key properties of methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate?
methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate has a molecular weight of 309.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate is sourced from PubChem (CID 102062049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).