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

C15H27F2NO3 — CID 89018944

IUPACtert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate
SMILESCCC(C)CC(F)(F)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H27F2NO3/c1-6-11(2)10-15(16,17)13(20)18-9-7-8-12(19)21-14(3,4)5/h11H,6-10H2,1-5H3,(H,18,20)
InChIKeyBBMIYEXXOJNJPS-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.30
Rot. Bonds8

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

tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate (PubChem CID 89018944) has the molecular formula C15H27F2NO3 and a molecular weight of 307.38 g/mol. Its IUPAC name is tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate
PubChem CID89018944
Molecular FormulaC15H27F2NO3
Molecular Weight307.38 g/mol
Exact Mass307.20
IUPAC Nametert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate
SMILESCCC(C)CC(F)(F)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H27F2NO3/c1-6-11(2)10-15(16,17)13(20)18-9-7-8-12(19)21-14(3,4)5/h11H,6-10H2,1-5H3,(H,18,20)
InChIKeyBBMIYEXXOJNJPS-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.30
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-methylhexanoyl)amino]butanoate?
The IUPAC name of tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate (CID 89018944) is tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate.
What is the SMILES notation for tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate?
The canonical SMILES for tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate is CCC(C)CC(F)(F)C(=O)NCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate?
The InChIKey is BBMIYEXXOJNJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO3/c1-6-11(2)10-15(16,17)13(20)18-9-7-8-12(19)21-14(3,4)5/h11H,6-10H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate?
tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate has a molecular weight of 307.38 g/mol, XLogP of 3.30, 8 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-methylhexanoyl)amino]butanoate is sourced from PubChem (CID 89018944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).