[2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate

C14H25F2NO4 — CID 58571383

IUPAC[2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)NCCCO
InChIInChI=1S/C14H25F2NO4/c1-5-10(21-12(20)13(3,4)6-2)14(15,16)11(19)17-8-7-9-18/h10,18H,5-9H2,1-4H3,(H,17,19)
InChIKeyRTKXGXJGFIXRFG-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.88
Rot. Bonds9

About [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate

[2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate (PubChem CID 58571383) has the molecular formula C14H25F2NO4 and a molecular weight of 309.35 g/mol. Its IUPAC name is [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate
PubChem CID58571383
Molecular FormulaC14H25F2NO4
Molecular Weight309.35 g/mol
Exact Mass309.18
IUPAC Name[2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)NCCCO
InChIInChI=1S/C14H25F2NO4/c1-5-10(21-12(20)13(3,4)6-2)14(15,16)11(19)17-8-7-9-18/h10,18H,5-9H2,1-4H3,(H,17,19)
InChIKeyRTKXGXJGFIXRFG-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate (CID 58571383) is [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate is CCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)NCCCO.
What is the InChIKey of [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is RTKXGXJGFIXRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO4/c1-5-10(21-12(20)13(3,4)6-2)14(15,16)11(19)17-8-7-9-18/h10,18H,5-9H2,1-4H3,(H,17,19).
What are the key properties of [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate?
[2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 309.35 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-(3-hydroxypropylamino)-1-oxopentan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58571383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).