2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid

C12H13NO6 — CID 61327324

IUPAC2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H13NO6/c14-10(5-17-6-11(15)16)13-4-8-2-1-3-9-12(8)19-7-18-9/h1-3H,4-7H2,(H,13,14)(H,15,16)
InChIKeyRRGDYZQWQBNVJW-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.13
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid

2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid (PubChem CID 61327324) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid
PubChem CID61327324
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H13NO6/c14-10(5-17-6-11(15)16)13-4-8-2-1-3-9-12(8)19-7-18-9/h1-3H,4-7H2,(H,13,14)(H,15,16)
InChIKeyRRGDYZQWQBNVJW-UHFFFAOYSA-N
XLogP0.13
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605263
6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
CID 61211522
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
N-(1,3-benzodioxol-4-ylmethyl)-4-hydroxybutanamide
CID 79192354
N-(1,3-benzodioxol-4-ylmethyl)-5-hydroxypentanamide
CID 79209486
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918
N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide
CID 61210400
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
2-hydroxyethyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 79348889
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid (CID 61327324) is 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)NCc1cccc2c1OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid?
The InChIKey is RRGDYZQWQBNVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-10(5-17-6-11(15)16)13-4-8-2-1-3-9-12(8)19-7-18-9/h1-3H,4-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid?
2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid has a molecular weight of 267.24 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61327324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).