1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane

C15H23NO4 — CID 142400293

IUPAC1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
SMILESCC(Cc1ccc2c(c1)OCO2)OC(=O)CN.CCC
InChIInChI=1S/C12H15NO4.C3H8/c1-8(17-12(14)6-13)4-9-2-3-10-11(5-9)16-7-15-10;1-3-2/h2-3,5,8H,4,6-7,13H2,1H3;3H2,1-2H3
InChIKeyBFDSZGNHAZLDMD-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.26
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane

1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane (PubChem CID 142400293) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
PubChem CID142400293
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
SMILESCC(Cc1ccc2c(c1)OCO2)OC(=O)CN.CCC
InChIInChI=1S/C12H15NO4.C3H8/c1-8(17-12(14)6-13)4-9-2-3-10-11(5-9)16-7-15-10;1-3-2/h2-3,5,8H,4,6-7,13H2,1H3;3H2,1-2H3
InChIKeyBFDSZGNHAZLDMD-UHFFFAOYSA-N
XLogP2.26
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
CID 23250622
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
(Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine
CID 11711038
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
CID 166468376
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine
CID 168989431
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane (CID 142400293) is 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane is CC(Cc1ccc2c(c1)OCO2)OC(=O)CN.CCC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane?
The InChIKey is BFDSZGNHAZLDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C3H8/c1-8(17-12(14)6-13)4-9-2-3-10-11(5-9)16-7-15-10;1-3-2/h2-3,5,8H,4,6-7,13H2,1H3;3H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane?
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane has a molecular weight of 281.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane is sourced from PubChem (CID 142400293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).