3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate

C16H21NO5 — CID 70600164

IUPAC3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(N)cc1
InChIInChI=1S/C16H21NO5/c1-5-21-14(19)12(15(20)22-16(2,3)4)13(18)10-6-8-11(17)9-7-10/h6-9,12H,5,17H2,1-4H3
InChIKeyAAONKHIQFCROFF-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.97
Rot. Bonds5

About 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate

3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate (PubChem CID 70600164) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
PubChem CID70600164
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(N)cc1
InChIInChI=1S/C16H21NO5/c1-5-21-14(19)12(15(20)22-16(2,3)4)13(18)10-6-8-11(17)9-7-10/h6-9,12H,5,17H2,1-4H3
InChIKeyAAONKHIQFCROFF-UHFFFAOYSA-N
XLogP1.97
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate (CID 70600164) is 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate is CCOC(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(N)cc1.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate?
The InChIKey is AAONKHIQFCROFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-21-14(19)12(15(20)22-16(2,3)4)13(18)10-6-8-11(17)9-7-10/h6-9,12H,5,17H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate?
3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate has a molecular weight of 307.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate is sourced from PubChem (CID 70600164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).