[3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate

C14H20FNO3 — CID 13231027

IUPAC[3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate
SMILESCC(C)(C)NCC(O)COC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3/c1-14(2,3)16-8-12(17)9-19-13(18)10-4-6-11(15)7-5-10/h4-7,12,16-17H,8-9H2,1-3H3
InChIKeyYFVVIVOYNIKDNA-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.73
Rot. Bonds5

About [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate

[3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate (PubChem CID 13231027) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate
PubChem CID13231027
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name[3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate
SMILESCC(C)(C)NCC(O)COC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3/c1-14(2,3)16-8-12(17)9-19-13(18)10-4-6-11(15)7-5-10/h4-7,12,16-17H,8-9H2,1-3H3
InChIKeyYFVVIVOYNIKDNA-UHFFFAOYSA-N
XLogP1.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate?
The IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate (CID 13231027) is [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate.
What is the SMILES notation for [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate?
The canonical SMILES for [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate is CC(C)(C)NCC(O)COC(=O)c1ccc(F)cc1.
What is the InChIKey of [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate?
The InChIKey is YFVVIVOYNIKDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-14(2,3)16-8-12(17)9-19-13(18)10-4-6-11(15)7-5-10/h4-7,12,16-17H,8-9H2,1-3H3.
What are the key properties of [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate?
[3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate has a molecular weight of 269.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate is sourced from PubChem (CID 13231027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).