tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate

C12H16N2O6 — CID 81003533

IUPACtert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H16N2O6/c1-7(11(16)20-12(2,3)4)13-10(15)8-5-6-9(19-8)14(17)18/h5-7H,1-4H3,(H,13,15)/t7-/m1/s1
InChIKeyKTCWFFMGPUSGIU-SSDOTTSWSA-N
MW284.27 g/mol
LogP1.65
Rot. Bonds4

About tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate

tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate (PubChem CID 81003533) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
PubChem CID81003533
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Nametert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H16N2O6/c1-7(11(16)20-12(2,3)4)13-10(15)8-5-6-9(19-8)14(17)18/h5-7H,1-4H3,(H,13,15)/t7-/m1/s1
InChIKeyKTCWFFMGPUSGIU-SSDOTTSWSA-N
XLogP1.65
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate (CID 81003533) is tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate is C[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
The InChIKey is KTCWFFMGPUSGIU-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-7(11(16)20-12(2,3)4)13-10(15)8-5-6-9(19-8)14(17)18/h5-7H,1-4H3,(H,13,15)/t7-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate has a molecular weight of 284.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate is sourced from PubChem (CID 81003533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).