2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid

C13H15NO4 — CID 114992485

IUPAC2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid
SMILESCC(Nc1ccc2c(c1)OCO2)(C(=O)O)C1CC1
InChIInChI=1S/C13H15NO4/c1-13(12(15)16,8-2-3-8)14-9-4-5-10-11(6-9)18-7-17-10/h4-6,8,14H,2-3,7H2,1H3,(H,15,16)
InChIKeyKPKPFBUHTRRHSP-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.08
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid

2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid (PubChem CID 114992485) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid
PubChem CID114992485
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid
SMILESCC(Nc1ccc2c(c1)OCO2)(C(=O)O)C1CC1
InChIInChI=1S/C13H15NO4/c1-13(12(15)16,8-2-3-8)14-9-4-5-10-11(6-9)18-7-17-10/h4-6,8,14H,2-3,7H2,1H3,(H,15,16)
InChIKeyKPKPFBUHTRRHSP-UHFFFAOYSA-N
XLogP2.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid
CID 61193605
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967602
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
CID 43754410
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
2-[acetyl(tert-butyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113166222
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid
CID 79814694
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid (CID 114992485) is 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid is CC(Nc1ccc2c(c1)OCO2)(C(=O)O)C1CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid?
The InChIKey is KPKPFBUHTRRHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(12(15)16,8-2-3-8)14-9-4-5-10-11(6-9)18-7-17-10/h4-6,8,14H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid?
2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid is sourced from PubChem (CID 114992485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).