tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate

C19H23NO3 — CID 102009683

IUPACtert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(c1ccccc1)N(O)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-18(21)14-17(15-10-6-4-7-11-15)20(22)16-12-8-5-9-13-16/h4-13,17,22H,14H2,1-3H3
InChIKeyZIABQVNUBRPABA-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate

tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate (PubChem CID 102009683) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate
PubChem CID102009683
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nametert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(c1ccccc1)N(O)c1ccccc1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-18(21)14-17(15-10-6-4-7-11-15)20(22)16-12-8-5-9-13-16/h4-13,17,22H,14H2,1-3H3
InChIKeyZIABQVNUBRPABA-UHFFFAOYSA-N
XLogP4.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate?
The IUPAC name of tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate (CID 102009683) is tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate?
The canonical SMILES for tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate is CC(C)(C)OC(=O)CC(c1ccccc1)N(O)c1ccccc1.
What is the InChIKey of tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate?
The InChIKey is ZIABQVNUBRPABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19(2,3)23-18(21)14-17(15-10-6-4-7-11-15)20(22)16-12-8-5-9-13-16/h4-13,17,22H,14H2,1-3H3.
What are the key properties of tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate?
tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate has a molecular weight of 313.40 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(N-hydroxyanilino)-3-phenylpropanoate is sourced from PubChem (CID 102009683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).