tert-butyl 2-amino-3-(4-nitrophenyl)propanoate

C13H18N2O4 — CID 15600490

IUPACtert-butyl 2-amino-3-(4-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(16)11(14)8-9-4-6-10(7-5-9)15(17)18/h4-7,11H,8,14H2,1-3H3
InChIKeyWFXHVZZCTZMYSA-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl 2-amino-3-(4-nitrophenyl)propanoate

tert-butyl 2-amino-3-(4-nitrophenyl)propanoate (PubChem CID 15600490) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-nitrophenyl)propanoate
PubChem CID15600490
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametert-butyl 2-amino-3-(4-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(16)11(14)8-9-4-6-10(7-5-9)15(17)18/h4-7,11H,8,14H2,1-3H3
InChIKeyWFXHVZZCTZMYSA-UHFFFAOYSA-N
XLogP1.81
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-nitrophenyl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(4-nitrophenyl)propanoate (CID 15600490) is tert-butyl 2-amino-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-nitrophenyl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(4-nitrophenyl)propanoate is CC(C)(C)OC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-amino-3-(4-nitrophenyl)propanoate?
The InChIKey is WFXHVZZCTZMYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(16)11(14)8-9-4-6-10(7-5-9)15(17)18/h4-7,11H,8,14H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-(4-nitrophenyl)propanoate?
tert-butyl 2-amino-3-(4-nitrophenyl)propanoate has a molecular weight of 266.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 15600490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).