4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid

C13H15FN2O5 — CID 66236601

IUPAC4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1cc(F)ccc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-15(12-7-21-6-10(12)13(17)18)5-8-4-9(14)2-3-11(8)16(19)20/h2-4,10,12H,5-7H2,1H3,(H,17,18)
InChIKeyNPDUEEFERWIXST-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.27
Rot. Bonds5

About 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66236601) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66236601
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(Cc1cc(F)ccc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-15(12-7-21-6-10(12)13(17)18)5-8-4-9(14)2-3-11(8)16(19)20/h2-4,10,12H,5-7H2,1H3,(H,17,18)
InChIKeyNPDUEEFERWIXST-UHFFFAOYSA-N
XLogP1.27
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.27
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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Related Compounds

4-[(2,4-difluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66235385
4-[(2-cyano-5-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237001
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
N-[(5-fluoro-2-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 112841310
4-[(6-methoxy-3-nitro-2-pyridinyl)-methylamino]oxolane-3-carboxylic acid
CID 115321251
4-[(2-chlorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237823
4-[methyl-(3-nitro-4-pyridinyl)amino]oxolane-3-carboxylic acid
CID 66235774
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
4-[(2-hydroxy-5-methoxyphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66265714
4-[(3-cyano-4-fluorophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 107882937
4-(N-ethyl-4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66246251

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66236601) is 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid is CN(Cc1cc(F)ccc1[N+](=O)[O-])C1COCC1C(=O)O.
What is the InChIKey of 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is NPDUEEFERWIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-15(12-7-21-6-10(12)13(17)18)5-8-4-9(14)2-3-11(8)16(19)20/h2-4,10,12H,5-7H2,1H3,(H,17,18).
What are the key properties of 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 298.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).