trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate

C16H27NO4Si2 — CID 612631

IUPACtrimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate
SMILESC[Si](C)(C)NC(Cc1ccc2c(c1)OCO2)C(=O)O[Si](C)(C)C
InChIInChI=1S/C16H27NO4Si2/c1-22(2,3)17-13(16(18)21-23(4,5)6)9-12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13,17H,9,11H2,1-6H3
InChIKeyCJNGWEDYSVDABS-UHFFFAOYSA-N
MW353.57 g/mol
LogP3.13
Rot. Bonds6

About trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate

trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate (PubChem CID 612631) has the molecular formula C16H27NO4Si2 and a molecular weight of 353.57 g/mol. Its IUPAC name is trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate.

Molecular Properties

Compound Nametrimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate
PubChem CID612631
Molecular FormulaC16H27NO4Si2
Molecular Weight353.57 g/mol
Exact Mass353.15
IUPAC Nametrimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate
SMILESC[Si](C)(C)NC(Cc1ccc2c(c1)OCO2)C(=O)O[Si](C)(C)C
InChIInChI=1S/C16H27NO4Si2/c1-22(2,3)17-13(16(18)21-23(4,5)6)9-12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13,17H,9,11H2,1-6H3
InChIKeyCJNGWEDYSVDABS-UHFFFAOYSA-N
XLogP3.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate?
The IUPAC name of trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate (CID 612631) is trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate.
What is the SMILES notation for trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate?
The canonical SMILES for trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate is C[Si](C)(C)NC(Cc1ccc2c(c1)OCO2)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate?
The InChIKey is CJNGWEDYSVDABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4Si2/c1-22(2,3)17-13(16(18)21-23(4,5)6)9-12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13,17H,9,11H2,1-6H3.
What are the key properties of trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate?
trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate has a molecular weight of 353.57 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 3-(1,3-benzodioxol-5-yl)-2-(trimethylsilylamino)propanoate is sourced from PubChem (CID 612631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).