ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate

C15H19NO5 — CID 174453233

IUPACethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccc2c(c1)OCO2)NC(C)=O
InChIInChI=1S/C15H19NO5/c1-4-19-14(18)15(3,16-10(2)17)8-11-5-6-12-13(7-11)21-9-20-12/h5-7H,4,8-9H2,1-3H3,(H,16,17)/t15-/m0/s1
InChIKeyIAQALTSONXRWRV-HNNXBMFYSA-N
MW293.32 g/mol
LogP1.42
Rot. Bonds5

About ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate

ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate (PubChem CID 174453233) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
PubChem CID174453233
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccc2c(c1)OCO2)NC(C)=O
InChIInChI=1S/C15H19NO5/c1-4-19-14(18)15(3,16-10(2)17)8-11-5-6-12-13(7-11)21-9-20-12/h5-7H,4,8-9H2,1-3H3,(H,16,17)/t15-/m0/s1
InChIKeyIAQALTSONXRWRV-HNNXBMFYSA-N
XLogP1.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanoate
CID 10587890
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
CID 60786356
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119606927
ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate
CID 60796809
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
(2R)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 6922991

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate (CID 174453233) is ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate is CCOC(=O)[C@](C)(Cc1ccc2c(c1)OCO2)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate?
The InChIKey is IAQALTSONXRWRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-19-14(18)15(3,16-10(2)17)8-11-5-6-12-13(7-11)21-9-20-12/h5-7H,4,8-9H2,1-3H3,(H,16,17)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate?
ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate has a molecular weight of 293.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate is sourced from PubChem (CID 174453233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).