2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid

C13H15NO4 — CID 43754410

IUPAC2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
SMILESCC(NC1CC1)(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-13(12(15)16,14-9-3-4-9)8-2-5-10-11(6-8)18-7-17-10/h2,5-6,9,14H,3-4,7H2,1H3,(H,15,16)
InChIKeyAHRUSIPJPLPBAB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.47
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid

2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid (PubChem CID 43754410) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
PubChem CID43754410
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
SMILESCC(NC1CC1)(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO4/c1-13(12(15)16,14-9-3-4-9)8-2-5-10-11(6-8)18-7-17-10/h2,5-6,9,14H,3-4,7H2,1H3,(H,15,16)
InChIKeyAHRUSIPJPLPBAB-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate
CID 60796809
2-(4-chlorophenyl)-2-(cyclopropylamino)propanoic acid
CID 43754458
2-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 60998760
2-(cyclopropylamino)-2-(4-hydroxyphenyl)propanoic acid
CID 43754473
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
2-(1,3-benzodioxol-5-yl)-2-(ethylamino)propanamide
CID 60786055
ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate
CID 61002101
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63688333
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid (CID 43754410) is 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid is CC(NC1CC1)(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid?
The InChIKey is AHRUSIPJPLPBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(12(15)16,14-9-3-4-9)8-2-5-10-11(6-8)18-7-17-10/h2,5-6,9,14H,3-4,7H2,1H3,(H,15,16).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid?
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.47, 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-yl)-2-(cyclopropylamino)propanoic acid is sourced from PubChem (CID 43754410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).