[2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate

C15H18FNO3 — CID 13475616

IUPAC[2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate
SMILESC#CC(C)(C)NCC(O)COC(=O)c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-4-15(2,3)17-9-11(18)10-20-14(19)12-7-5-6-8-13(12)16/h1,5-8,11,17-18H,9-10H2,2-3H3
InChIKeyGGLWBYCPYOFSJK-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.34
Rot. Bonds6

About [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate

[2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate (PubChem CID 13475616) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate
PubChem CID13475616
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name[2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate
SMILESC#CC(C)(C)NCC(O)COC(=O)c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-4-15(2,3)17-9-11(18)10-20-14(19)12-7-5-6-8-13(12)16/h1,5-8,11,17-18H,9-10H2,2-3H3
InChIKeyGGLWBYCPYOFSJK-UHFFFAOYSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate?
The IUPAC name of [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate (CID 13475616) is [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate?
The canonical SMILES for [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate is C#CC(C)(C)NCC(O)COC(=O)c1ccccc1F.
What is the InChIKey of [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate?
The InChIKey is GGLWBYCPYOFSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-4-15(2,3)17-9-11(18)10-20-14(19)12-7-5-6-8-13(12)16/h1,5-8,11,17-18H,9-10H2,2-3H3.
What are the key properties of [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate?
[2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate has a molecular weight of 279.31 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylbut-3-yn-2-ylamino)propyl] 2-fluorobenzoate is sourced from PubChem (CID 13475616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).