4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid

C13H25NO4Si — CID 10755741

IUPAC4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC[Si](C)(C)CC(C(=O)O)N1
InChIInChI=1S/C13H25NO4Si/c1-13(2,3)18-12(17)9-6-7-19(4,5)8-10(14-9)11(15)16/h9-10,14H,6-8H2,1-5H3,(H,15,16)
InChIKeyCLEYDYVRPHCQBA-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.85
Rot. Bonds2

About 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid

4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid (PubChem CID 10755741) has the molecular formula C13H25NO4Si and a molecular weight of 287.43 g/mol. Its IUPAC name is 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid
PubChem CID10755741
Molecular FormulaC13H25NO4Si
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC[Si](C)(C)CC(C(=O)O)N1
InChIInChI=1S/C13H25NO4Si/c1-13(2,3)18-12(17)9-6-7-19(4,5)8-10(14-9)11(15)16/h9-10,14H,6-8H2,1-5H3,(H,15,16)
InChIKeyCLEYDYVRPHCQBA-UHFFFAOYSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid?
The IUPAC name of 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid (CID 10755741) is 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid is CC(C)(C)OC(=O)C1CC[Si](C)(C)CC(C(=O)O)N1.
What is the InChIKey of 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid?
The InChIKey is CLEYDYVRPHCQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4Si/c1-13(2,3)18-12(17)9-6-7-19(4,5)8-10(14-9)11(15)16/h9-10,14H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid?
4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid has a molecular weight of 287.43 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid is sourced from PubChem (CID 10755741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).