tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate

C14H17NO4 — CID 59537370

IUPACtert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-12(17)9-11(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,17,18)
InChIKeyWMRBIEUPPUQJPH-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate

tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate (PubChem CID 59537370) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate
PubChem CID59537370
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nametert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-12(17)9-11(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,17,18)
InChIKeyWMRBIEUPPUQJPH-UHFFFAOYSA-N
XLogP2.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate?
The IUPAC name of tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate (CID 59537370) is tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate?
The canonical SMILES for tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate is CC(C)(C)OC(=O)NC(=O)CC(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate?
The InChIKey is WMRBIEUPPUQJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-12(17)9-11(16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,17,18).
What are the key properties of tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate?
tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate has a molecular weight of 263.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxo-3-phenylpropanoyl)carbamate is sourced from PubChem (CID 59537370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).