[2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate

C19H21NO3 — CID 102255833

IUPAC[2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate
SMILESCC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)20-17(21)16(14-10-6-4-7-11-14)23-18(22)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,20,21)
InChIKeyDQYXBCJWPIXQLU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.50
Rot. Bonds4

About [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate

[2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate (PubChem CID 102255833) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate
PubChem CID102255833
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate
SMILESCC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)20-17(21)16(14-10-6-4-7-11-14)23-18(22)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,20,21)
InChIKeyDQYXBCJWPIXQLU-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate (CID 102255833) is [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate is CC(C)(C)NC(=O)C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate?
The InChIKey is DQYXBCJWPIXQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-19(2,3)20-17(21)16(14-10-6-4-7-11-14)23-18(22)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,20,21).
What are the key properties of [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate?
[2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate has a molecular weight of 311.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxo-1-phenylethyl] benzoate is sourced from PubChem (CID 102255833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).