tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate

C13H26F2N2O3 — CID 19898552

IUPACtert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate
SMILESCC(C)CC(N)C(O)C(F)(F)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26F2N2O3/c1-7(2)6-8(16)10(18)13(14,15)9(17)11(19)20-12(3,4)5/h7-10,18H,6,16-17H2,1-5H3
InChIKeyZLYNCXZYWDDZDZ-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.02
Rot. Bonds6

About tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate

tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate (PubChem CID 19898552) has the molecular formula C13H26F2N2O3 and a molecular weight of 296.36 g/mol. Its IUPAC name is tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate.

Molecular Properties

Compound Nametert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate
PubChem CID19898552
Molecular FormulaC13H26F2N2O3
Molecular Weight296.36 g/mol
Exact Mass296.19
IUPAC Nametert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate
SMILESCC(C)CC(N)C(O)C(F)(F)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26F2N2O3/c1-7(2)6-8(16)10(18)13(14,15)9(17)11(19)20-12(3,4)5/h7-10,18H,6,16-17H2,1-5H3
InChIKeyZLYNCXZYWDDZDZ-UHFFFAOYSA-N
XLogP1.02
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate?
The IUPAC name of tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate (CID 19898552) is tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate.
What is the SMILES notation for tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate?
The canonical SMILES for tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate is CC(C)CC(N)C(O)C(F)(F)C(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate?
The InChIKey is ZLYNCXZYWDDZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2N2O3/c1-7(2)6-8(16)10(18)13(14,15)9(17)11(19)20-12(3,4)5/h7-10,18H,6,16-17H2,1-5H3.
What are the key properties of tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate?
tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate has a molecular weight of 296.36 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diamino-3,3-difluoro-4-hydroxy-7-methyloctanoate is sourced from PubChem (CID 19898552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).