ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate

C13H17NO4 — CID 94214206

IUPACethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
SMILESCCOC(=O)[C@H](C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-3-16-13(15)9(2)14-7-10-4-5-11-12(6-10)18-8-17-11/h4-6,9,14H,3,7-8H2,1-2H3/t9-/m0/s1
InChIKeyCJSKPRIGTBSYSV-VIFPVBQESA-N
MW251.28 g/mol
LogP1.46
Rot. Bonds5

About ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate

ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate (PubChem CID 94214206) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
PubChem CID94214206
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
SMILESCCOC(=O)[C@H](C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-3-16-13(15)9(2)14-7-10-4-5-11-12(6-10)18-8-17-11/h4-6,9,14H,3,7-8H2,1-2H3/t9-/m0/s1
InChIKeyCJSKPRIGTBSYSV-VIFPVBQESA-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

ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
CID 77028888
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
CID 60720092
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
ethyl 2-[(4-propylphenyl)methylamino]propanoate
CID 83307592
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 43424955

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate?
The IUPAC name of ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate (CID 94214206) is ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate is CCOC(=O)[C@H](C)NCc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate?
The InChIKey is CJSKPRIGTBSYSV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-16-13(15)9(2)14-7-10-4-5-11-12(6-10)18-8-17-11/h4-6,9,14H,3,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate?
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate 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 ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate is sourced from PubChem (CID 94214206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).