[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate

C22H25NO7 — CID 8619161

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1OC
InChIInChI=1S/C22H25NO7/c1-4-27-12-17-10-16(6-8-18(17)26-3)22(25)30-14(2)21(24)23-11-15-5-7-19-20(9-15)29-13-28-19/h5-10,14H,4,11-13H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyVUOCBAHLIVWHGC-AWEZNQCLSA-N
MW415.44 g/mol
LogP2.82
Rot. Bonds9

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate (PubChem CID 8619161) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
PubChem CID8619161
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1OC
InChIInChI=1S/C22H25NO7/c1-4-27-12-17-10-16(6-8-18(17)26-3)22(25)30-14(2)21(24)23-11-15-5-7-19-20(9-15)29-13-28-19/h5-10,14H,4,11-13H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyVUOCBAHLIVWHGC-AWEZNQCLSA-N
XLogP2.82
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619126
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274980
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619753
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 2503358
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 51905247

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate (CID 8619161) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate is CCOCc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1OC.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
The InChIKey is VUOCBAHLIVWHGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25NO7/c1-4-27-12-17-10-16(6-8-18(17)26-3)22(25)30-14(2)21(24)23-11-15-5-7-19-20(9-15)29-13-28-19/h5-10,14H,4,11-13H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate has a molecular weight of 415.44 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate is sourced from PubChem (CID 8619161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).