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

C13H14N2O6 — CID 64888789

IUPAC3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C13H14N2O6/c16-11(14-13(12(17)18)5-6-21-8-13)7-9-1-3-10(4-2-9)15(19)20/h1-4H,5-8H2,(H,14,16)(H,17,18)
InChIKeyIPOFAYJUDZEKKN-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.50
Rot. Bonds5

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

3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid (PubChem CID 64888789) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
PubChem CID64888789
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C13H14N2O6/c16-11(14-13(12(17)18)5-6-21-8-13)7-9-1-3-10(4-2-9)15(19)20/h1-4H,5-8H2,(H,14,16)(H,17,18)
InChIKeyIPOFAYJUDZEKKN-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
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'}

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

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

Launch Full Analysis

Related Compounds

3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965
3-[[2-(3-aminophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 65350121
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
3-[[2-(2,6-dimethylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688786
3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid
CID 64889233
3-[[2-(1H-indol-3-yl)acetyl]amino]oxolane-3-carboxylic acid
CID 64890196
2-(4-nitrophenyl)-N-(1-phenylcyclobutyl)acetamide
CID 51273047
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 115910172
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
CID 112648648

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid (CID 64888789) is 3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid is O=C(Cc1ccc([N+](=O)[O-])cc1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is IPOFAYJUDZEKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c16-11(14-13(12(17)18)5-6-21-8-13)7-9-1-3-10(4-2-9)15(19)20/h1-4H,5-8H2,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid?
3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64888789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).