5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid

C12H13NO4 — CID 89155052

IUPAC5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid
SMILESCC1(c2cccc(N)c2)OC(C(=O)O)CC1=O
InChIInChI=1S/C12H13NO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-5,9H,6,13H2,1H3,(H,15,16)
InChIKeyVWFBDNPLUWKNSF-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.93
Rot. Bonds2

About 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid

5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid (PubChem CID 89155052) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid
PubChem CID89155052
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid
SMILESCC1(c2cccc(N)c2)OC(C(=O)O)CC1=O
InChIInChI=1S/C12H13NO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-5,9H,6,13H2,1H3,(H,15,16)
InChIKeyVWFBDNPLUWKNSF-UHFFFAOYSA-N
XLogP0.93
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(+/-)-2-Ethoxy-2-(3'-aminophenyl)-acetic acid
CID 15980990
2-(3-Nitrophenyl)oxolane-2-carboxylic acid
CID 18467884
2-(3-Aminophenyl)-2-methoxyacetic acid
CID 19709516
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
(2S)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007356
5-(2-Amino-5-chlorophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid
CID 89155089
2-(3-Aminophenyl)-2-methoxypropanoic acid
CID 91204771
[2-Hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate
CID 123640512
2-{[3-Amino-5-(2-methoxy-2-oxoethyl)phenyl]methoxy}acetic acid
CID 165770177
2-(3-Amino-5-{[2-(tert-butoxy)-2-oxoethoxy]methyl}phenyl)acetic acid
CID 165862250
Methyl 2-(3-aminophenyl)oxolane-2-carboxylate
CID 178200862

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid?
The IUPAC name of 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid (CID 89155052) is 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid.
What is the SMILES notation for 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid?
The canonical SMILES for 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid is CC1(c2cccc(N)c2)OC(C(=O)O)CC1=O.
What is the InChIKey of 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid?
The InChIKey is VWFBDNPLUWKNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-5,9H,6,13H2,1H3,(H,15,16).
What are the key properties of 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid?
5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-5-methyl-4-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 89155052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).