4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid

C13H14N2O6 — CID 66220760

IUPAC4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC1COCC1C(=O)O
InChIInChI=1S/C13H14N2O6/c16-12(14-11-7-21-6-10(11)13(17)18)5-8-1-3-9(4-2-8)15(19)20/h1-4,10-11H,5-7H2,(H,14,16)(H,17,18)
InChIKeyRUDJNXUYZMFHLK-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.35
Rot. Bonds5

About 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid

4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid (PubChem CID 66220760) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
PubChem CID66220760
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC1COCC1C(=O)O
InChIInChI=1S/C13H14N2O6/c16-12(14-11-7-21-6-10(11)13(17)18)5-8-1-3-9(4-2-8)15(19)20/h1-4,10-11H,5-7H2,(H,14,16)(H,17,18)
InChIKeyRUDJNXUYZMFHLK-UHFFFAOYSA-N
XLogP0.35
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
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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Related Compounds

N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
4-[[2-(3-hydroxyphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66221632
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103243126
4-[(5-nitropyrimidin-2-yl)amino]oxolane-3-carboxylic acid
CID 66239913
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-(4-nitrophenyl)acetamide
CID 43594379
4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxolane-3-carboxylic acid
CID 66238707
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
4-[(3-nitrophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66241480
3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 64888789
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide
CID 94869816
2-(4-nitrophenyl)-N-(2-oxo-4-phenylazetidin-3-yl)acetamide
CID 54382038

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid (CID 66220760) is 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid is O=C(Cc1ccc([N+](=O)[O-])cc1)NC1COCC1C(=O)O.
What is the InChIKey of 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is RUDJNXUYZMFHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c16-12(14-11-7-21-6-10(11)13(17)18)5-8-1-3-9(4-2-8)15(19)20/h1-4,10-11H,5-7H2,(H,14,16)(H,17,18).
What are the key properties of 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid?
4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66220760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).