2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid

C11H13NO4 — CID 18547

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid
SMILESCC(NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C11H13NO4/c1-7(11(13)14)12-5-8-2-3-9-10(4-8)16-6-15-9/h2-4,7,12H,5-6H2,1H3,(H,13,14)
InChIKeyLMYHQSMZZIZIOM-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.98
Rot. Bonds4

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

2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid (PubChem CID 18547) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid
PubChem CID18547
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid
SMILESCC(NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C11H13NO4/c1-7(11(13)14)12-5-8-2-3-9-10(4-8)16-6-15-9/h2-4,7,12H,5-6H2,1H3,(H,13,14)
InChIKeyLMYHQSMZZIZIOM-UHFFFAOYSA-N
XLogP0.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-Dioxaindan-5-ylmethyl)(methyl)amine
CID 421238
N-(1,3-dioxaindan-5-ylmethyl)cyclopentanamine
CID 871518
2-(1,3-Benzodioxol-5-yl)-4-thiazolidinecarboxylic acid
CID 2756583
(1,3-Dioxaindan-5-ylmethyl)(ethyl)amine
CID 225840
N-((1,3-dioxaindan-5-yl)methyl)cyclohexanamine
CID 408361
(2H-1,3-benzodioxol-5-ylmethyl)(2-cyclopentylideneethyl)amine
CID 11207320
N-((2H-1,3-Benzodioxol-5-yl)methyl)ethanimidic acid
CID 290549
1-[(1,3-Benzodioxol-5-ylmethyl)amino]-3-(2-methoxyphenoxy)-2-propanol
CID 2810927
4-[(2-Benzo[1,3]dioxol-5-yl-ethylamino)-methyl]-2-methoxy-phenol
CID 2945729
Agn-PC-0kcayg
CID 4244779
6-[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-cyclohex-3-enecarboxylic acid
CID 2900992
Benzo[1,3]dioxol-5-ylmethyl-(2,2-dimethyl-tetrahydro-pyran-4-yl)-amine
CID 3149167

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid (CID 18547) is 2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid is CC(NCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid?
The InChIKey is LMYHQSMZZIZIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(11(13)14)12-5-8-2-3-9-10(4-8)16-6-15-9/h2-4,7,12H,5-6H2,1H3,(H,13,14).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid?
2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.98, 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-ylmethylamino)propanoic acid is sourced from PubChem (CID 18547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).