tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate

C13H23F2NO3 — CID 59458770

IUPACtert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate
SMILESCC(C)CC(F)(F)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO3/c1-9(2)8-13(14,15)11(18)16-7-6-10(17)19-12(3,4)5/h9H,6-8H2,1-5H3,(H,16,18)
InChIKeySDWPHDJCPNLLET-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.52
Rot. Bonds6

About tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate

tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate (PubChem CID 59458770) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate
PubChem CID59458770
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate
SMILESCC(C)CC(F)(F)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO3/c1-9(2)8-13(14,15)11(18)16-7-6-10(17)19-12(3,4)5/h9H,6-8H2,1-5H3,(H,16,18)
InChIKeySDWPHDJCPNLLET-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate (CID 59458770) is tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate is CC(C)CC(F)(F)C(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate?
The InChIKey is SDWPHDJCPNLLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-9(2)8-13(14,15)11(18)16-7-6-10(17)19-12(3,4)5/h9H,6-8H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate?
tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate has a molecular weight of 279.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate is sourced from PubChem (CID 59458770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).