[3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate

C16H23FN2O4 — CID 14407229

IUPAC[3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate
SMILESCC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F
InChIInChI=1S/C16H23FN2O4/c1-11(20)18-10-16(2,3)19-8-12(21)9-23-15(22)13-6-4-5-7-14(13)17/h4-7,12,19,21H,8-10H2,1-3H3,(H,18,20)
InChIKeyQJLZKMRTMHLBML-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.85
Rot. Bonds8

About [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate

[3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate (PubChem CID 14407229) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate
PubChem CID14407229
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name[3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate
SMILESCC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F
InChIInChI=1S/C16H23FN2O4/c1-11(20)18-10-16(2,3)19-8-12(21)9-23-15(22)13-6-4-5-7-14(13)17/h4-7,12,19,21H,8-10H2,1-3H3,(H,18,20)
InChIKeyQJLZKMRTMHLBML-UHFFFAOYSA-N
XLogP0.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate?
The IUPAC name of [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate (CID 14407229) is [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate.
What is the SMILES notation for [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate?
The canonical SMILES for [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate is CC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F.
What is the InChIKey of [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate?
The InChIKey is QJLZKMRTMHLBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-11(20)18-10-16(2,3)19-8-12(21)9-23-15(22)13-6-4-5-7-14(13)17/h4-7,12,19,21H,8-10H2,1-3H3,(H,18,20).
What are the key properties of [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate?
[3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate has a molecular weight of 326.37 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-acetamido-2-methylpropan-2-yl)amino]-2-hydroxypropyl] 2-fluorobenzoate is sourced from PubChem (CID 14407229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).