ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate

C15H22NO7P — CID 11810489

IUPACethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate
SMILESCCOC(=O)C(Nc1ccc2c(c1)OCO2)P(=O)(OCC)OCC
InChIInChI=1S/C15H22NO7P/c1-4-19-15(17)14(24(18,22-5-2)23-6-3)16-11-7-8-12-13(9-11)21-10-20-12/h7-9,14,16H,4-6,10H2,1-3H3
InChIKeyYCCDEWUJKIHAJQ-UHFFFAOYSA-N
MW359.32 g/mol
LogP2.98
Rot. Bonds9

About ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate

ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate (PubChem CID 11810489) has the molecular formula C15H22NO7P and a molecular weight of 359.32 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate
PubChem CID11810489
Molecular FormulaC15H22NO7P
Molecular Weight359.32 g/mol
Exact Mass359.11
IUPAC Nameethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate
SMILESCCOC(=O)C(Nc1ccc2c(c1)OCO2)P(=O)(OCC)OCC
InChIInChI=1S/C15H22NO7P/c1-4-19-15(17)14(24(18,22-5-2)23-6-3)16-11-7-8-12-13(9-11)21-10-20-12/h7-9,14,16H,4-6,10H2,1-3H3
InChIKeyYCCDEWUJKIHAJQ-UHFFFAOYSA-N
XLogP2.98
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid
CID 43631468
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
ethyl N-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylcarbamoyl)carbamate
CID 108893798
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
N-(1,3-benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 2521191
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate (CID 11810489) is ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate is CCOC(=O)C(Nc1ccc2c(c1)OCO2)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate?
The InChIKey is YCCDEWUJKIHAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO7P/c1-4-19-15(17)14(24(18,22-5-2)23-6-3)16-11-7-8-12-13(9-11)21-10-20-12/h7-9,14,16H,4-6,10H2,1-3H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate?
ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate has a molecular weight of 359.32 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-ylamino)-2-diethoxyphosphorylacetate is sourced from PubChem (CID 11810489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).