3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid

C13H25NO3Si — CID 175874654

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC=CCN(C(=O)O)C1
InChIInChI=1S/C13H25NO3Si/c1-13(2,3)18(4,5)17-11-8-6-7-9-14(10-11)12(15)16/h6-7,11H,8-10H2,1-5H3,(H,15,16)
InChIKeySHYIYRZESGGCGV-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.32
Rot. Bonds2

About 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid

3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid (PubChem CID 175874654) has the molecular formula C13H25NO3Si and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid
PubChem CID175874654
Molecular FormulaC13H25NO3Si
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC=CCN(C(=O)O)C1
InChIInChI=1S/C13H25NO3Si/c1-13(2,3)18(4,5)17-11-8-6-7-9-14(10-11)12(15)16/h6-7,11H,8-10H2,1-5H3,(H,15,16)
InChIKeySHYIYRZESGGCGV-UHFFFAOYSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidine-1-carboxylic acid
CID 90311649
[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]carbamic acid
CID 141358006
2-trimethylsilyloxy-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69090408
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 174041768
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylic acid
CID 66844757
tert-butyl-dimethyl-[(1R,6R)-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-yl]oxysilane
CID 102052246
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 69007279
[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-imidazol-1-ylmethanone
CID 171461010
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidine-1,2-dicarboxylic acid
CID 90782508
tert-butyl-cyclohept-4-en-1-yloxy-dimethylsilane
CID 11085508
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid
CID 68542742
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypiperidine-1-carboxylate;(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxypiperidine-1-carboxylic acid;tris(2-methylpropane)
CID 141485998

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid (CID 175874654) is 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OC1CC=CCN(C(=O)O)C1.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
The InChIKey is SHYIYRZESGGCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3Si/c1-13(2,3)18(4,5)17-11-8-6-7-9-14(10-11)12(15)16/h6-7,11H,8-10H2,1-5H3,(H,15,16).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid?
3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid has a molecular weight of 271.43 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2,3,4,7-tetrahydroazepine-1-carboxylic acid is sourced from PubChem (CID 175874654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).