3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid

C17H14N2O7 — CID 4020031

IUPAC3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O7/c20-16(21)8-13(10-2-1-3-12(6-10)19(23)24)18-17(22)11-4-5-14-15(7-11)26-9-25-14/h1-7,13H,8-9H2,(H,18,22)(H,20,21)
InChIKeyMUDWFGLRMCBQNN-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.27
Rot. Bonds6

About 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid

3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid (PubChem CID 4020031) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid
PubChem CID4020031
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O7/c20-16(21)8-13(10-2-1-3-12(6-10)19(23)24)18-17(22)11-4-5-14-15(7-11)26-9-25-14/h1-7,13H,8-9H2,(H,18,22)(H,20,21)
InChIKeyMUDWFGLRMCBQNN-UHFFFAOYSA-N
XLogP2.27
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid (CID 4020031) is 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid is O=C(O)CC(NC(=O)c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid?
The InChIKey is MUDWFGLRMCBQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c20-16(21)8-13(10-2-1-3-12(6-10)19(23)24)18-17(22)11-4-5-14-15(7-11)26-9-25-14/h1-7,13H,8-9H2,(H,18,22)(H,20,21).
What are the key properties of 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid?
3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid has a molecular weight of 358.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxole-5-carbonylamino)-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 4020031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).