[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate

C21H25NO3 — CID 135003969

IUPAC[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-15-10-12-17(13-11-15)20(24)25-18(19(23)22-21(2,3)4)14-16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3,(H,22,23)
InChIKeyCTJSIYRLELYJIZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.68
Rot. Bonds5

About [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate

[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate (PubChem CID 135003969) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate
PubChem CID135003969
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H25NO3/c1-15-10-12-17(13-11-15)20(24)25-18(19(23)22-21(2,3)4)14-16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3,(H,22,23)
InChIKeyCTJSIYRLELYJIZ-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate (CID 135003969) is [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC(Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate?
The InChIKey is CTJSIYRLELYJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-10-12-17(13-11-15)20(24)25-18(19(23)22-21(2,3)4)14-16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3,(H,22,23).
What are the key properties of [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate?
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 135003969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).