[3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate

C15H21NO4 — CID 70593483

IUPAC[3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate
SMILESCC(=O)OCC(Oc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-11(17)19-10-13(14(18)16-15(2,3)4)20-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3,(H,16,18)
InChIKeyKAELXCVSEARGJQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds5

About [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate

[3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate (PubChem CID 70593483) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate.

Molecular Properties

Compound Name[3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate
PubChem CID70593483
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name[3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate
SMILESCC(=O)OCC(Oc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-11(17)19-10-13(14(18)16-15(2,3)4)20-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3,(H,16,18)
InChIKeyKAELXCVSEARGJQ-UHFFFAOYSA-N
XLogP1.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate?
The IUPAC name of [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate (CID 70593483) is [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate.
What is the SMILES notation for [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate?
The canonical SMILES for [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate is CC(=O)OCC(Oc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate?
The InChIKey is KAELXCVSEARGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(17)19-10-13(14(18)16-15(2,3)4)20-12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3,(H,16,18).
What are the key properties of [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate?
[3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate has a molecular weight of 279.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylamino)-3-oxo-2-phenoxypropyl] acetate is sourced from PubChem (CID 70593483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).