3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid

C15H20N2O4 — CID 104502718

IUPAC3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid
SMILESCC(CC(=O)NC1(C(=O)O)CCOC1)c1ccc(N)cc1
InChIInChI=1S/C15H20N2O4/c1-10(11-2-4-12(16)5-3-11)8-13(18)17-15(14(19)20)6-7-21-9-15/h2-5,10H,6-9,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyYJPDKPVCTXQECF-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.12
Rot. Bonds5

About 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid

3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid (PubChem CID 104502718) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid
PubChem CID104502718
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid
SMILESCC(CC(=O)NC1(C(=O)O)CCOC1)c1ccc(N)cc1
InChIInChI=1S/C15H20N2O4/c1-10(11-2-4-12(16)5-3-11)8-13(18)17-15(14(19)20)6-7-21-9-15/h2-5,10H,6-9,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyYJPDKPVCTXQECF-UHFFFAOYSA-N
XLogP1.12
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]oxolane-3-carboxylic acid
CID 120532802
3-[[2-(3-aminophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 65350121
3-[[2-(2,6-dimethylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688786
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890580
3-(4-aminophenyl)-N-morpholin-4-ylbutanamide
CID 104502944
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890387
3-[1-(4-methylphenyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892861
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
3-[[(2S)-2-amino-2-phenylacetyl]amino]oxolane-3-carboxylic acid
CID 104897993
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
CID 119214884
3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]oxolane-3-carboxylic acid
CID 82962021
3-(2-methylbutanoylamino)oxolane-3-carboxylic acid
CID 64888643

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid (CID 104502718) is 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid is CC(CC(=O)NC1(C(=O)O)CCOC1)c1ccc(N)cc1.
What is the InChIKey of 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid?
The InChIKey is YJPDKPVCTXQECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(11-2-4-12(16)5-3-11)8-13(18)17-15(14(19)20)6-7-21-9-15/h2-5,10H,6-9,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid?
3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 104502718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).