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

C14H25F2NO3 — CID 59458466

IUPACtert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate
SMILESCC(C)CC(F)(F)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H25F2NO3/c1-10(2)9-14(15,16)12(19)17-8-6-7-11(18)20-13(3,4)5/h10H,6-9H2,1-5H3,(H,17,19)
InChIKeyDXUANAFARGAONO-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.91
Rot. Bonds7

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

tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate (PubChem CID 59458466) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate
PubChem CID59458466
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Nametert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate
SMILESCC(C)CC(F)(F)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H25F2NO3/c1-10(2)9-14(15,16)12(19)17-8-6-7-11(18)20-13(3,4)5/h10H,6-9H2,1-5H3,(H,17,19)
InChIKeyDXUANAFARGAONO-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate?
The IUPAC name of tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate (CID 59458466) is tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate.
What is the SMILES notation for tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate?
The canonical SMILES for tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate is CC(C)CC(F)(F)C(=O)NCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate?
The InChIKey is DXUANAFARGAONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-10(2)9-14(15,16)12(19)17-8-6-7-11(18)20-13(3,4)5/h10H,6-9H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate?
tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate has a molecular weight of 293.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate is sourced from PubChem (CID 59458466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).