tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate

C12H19F4NO3 — CID 146167403

IUPACtert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)F)C(F)(F)F
InChIInChI=1S/C12H19F4NO3/c1-7(2)6-8(9(18)20-11(3,4)5)17(10(13)19)12(14,15)16/h7-8H,6H2,1-5H3/t8-/m0/s1
InChIKeyVESYCSKHFIHVCO-QMMMGPOBSA-N
MW301.28 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate

tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate (PubChem CID 146167403) has the molecular formula C12H19F4NO3 and a molecular weight of 301.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate
PubChem CID146167403
Molecular FormulaC12H19F4NO3
Molecular Weight301.28 g/mol
Exact Mass301.13
IUPAC Nametert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)F)C(F)(F)F
InChIInChI=1S/C12H19F4NO3/c1-7(2)6-8(9(18)20-11(3,4)5)17(10(13)19)12(14,15)16/h7-8H,6H2,1-5H3/t8-/m0/s1
InChIKeyVESYCSKHFIHVCO-QMMMGPOBSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate (CID 146167403) is tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate is CC(C)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)F)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate?
The InChIKey is VESYCSKHFIHVCO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F4NO3/c1-7(2)6-8(9(18)20-11(3,4)5)17(10(13)19)12(14,15)16/h7-8H,6H2,1-5H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate?
tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate has a molecular weight of 301.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-4-methylpentanoate is sourced from PubChem (CID 146167403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).