propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate

C13H17NO4 — CID 62906802

IUPACpropan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate
SMILESCC(C)OC(=O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-9(2)18-13(15)7-14-6-10-3-4-11-12(5-10)17-8-16-11/h3-5,9,14H,6-8H2,1-2H3
InChIKeyPSXPIZNSCQLSRN-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.46
Rot. Bonds5

About propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate

propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate (PubChem CID 62906802) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate
PubChem CID62906802
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namepropan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate
SMILESCC(C)OC(=O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-9(2)18-13(15)7-14-6-10-3-4-11-12(5-10)17-8-16-11/h3-5,9,14H,6-8H2,1-2H3
InChIKeyPSXPIZNSCQLSRN-UHFFFAOYSA-N
XLogP1.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
propan-2-yl 2-[[3-(hydroxymethyl)phenyl]methylamino]acetate
CID 107230734
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate?
The IUPAC name of propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate (CID 62906802) is propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate.
What is the SMILES notation for propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate?
The canonical SMILES for propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate is CC(C)OC(=O)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate?
The InChIKey is PSXPIZNSCQLSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)18-13(15)7-14-6-10-3-4-11-12(5-10)17-8-16-11/h3-5,9,14H,6-8H2,1-2H3.
What are the key properties of propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate?
propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate has a molecular weight of 251.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate is sourced from PubChem (CID 62906802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).