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

C20H23NO3 — CID 12794722

IUPAC[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)21-18(22)17(14-15-10-6-4-7-11-15)24-19(23)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,21,22)
InChIKeyFBUBHDHMTCLKNL-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.37
Rot. Bonds5

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

[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate (PubChem CID 12794722) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
PubChem CID12794722
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)21-18(22)17(14-15-10-6-4-7-11-15)24-19(23)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,21,22)
InChIKeyFBUBHDHMTCLKNL-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate
CID 6710144
[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate
CID 122222828
[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
CID 3220214
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
[(2S,3S)-3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]-1-phenylbutan-2-yl] N-tert-butylcarbamate
CID 69425993
[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] acetate
CID 67657735
[(2R)-1-oxo-3-phenyl-1-(quinolin-3-ylamino)propan-2-yl] N-tert-butylcarbamate
CID 177445632
1-hydroxybutyl benzoate
CID 23042733
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate (CID 12794722) is [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate is CC(C)(C)NC(=O)C(Cc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate?
The InChIKey is FBUBHDHMTCLKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)21-18(22)17(14-15-10-6-4-7-11-15)24-19(23)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,21,22).
What are the key properties of [1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate?
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate has a molecular weight of 325.41 g/mol, XLogP of 3.37, 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] benzoate is sourced from PubChem (CID 12794722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).