tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate

C11H18BO6- — CID 140775769

IUPACtert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CC[B-]2(OCC(=O)O2)O1
InChIInChI=1S/C11H18BO6/c1-11(2,3)16-9(13)6-8-4-5-12(17-8)15-7-10(14)18-12/h8H,4-7H2,1-3H3/q-1/t8-,12?/m0/s1
InChIKeyKRXKSGWWNONLQS-KBPLZSHQSA-N
MW257.07 g/mol
LogP1.02
Rot. Bonds2

About tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate

tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate (PubChem CID 140775769) has the molecular formula C11H18BO6- and a molecular weight of 257.07 g/mol. Its IUPAC name is tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate
PubChem CID140775769
Molecular FormulaC11H18BO6-
Molecular Weight257.07 g/mol
Exact Mass257.12
IUPAC Nametert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CC[B-]2(OCC(=O)O2)O1
InChIInChI=1S/C11H18BO6/c1-11(2,3)16-9(13)6-8-4-5-12(17-8)15-7-10(14)18-12/h8H,4-7H2,1-3H3/q-1/t8-,12?/m0/s1
InChIKeyKRXKSGWWNONLQS-KBPLZSHQSA-N
XLogP1.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate
CID 142258058
tert-butyl 2-[6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 22946904
tert-butyl 2-[(4R)-6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59346953
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate
CID 150057863
tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
CID 58491678
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 141145832
[(4S,6R)-4-(iodomethyl)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-2-ylidene]oxidanium
CID 142258057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate?
The IUPAC name of tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate (CID 140775769) is tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate?
The canonical SMILES for tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1CC[B-]2(OCC(=O)O2)O1.
What is the InChIKey of tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate?
The InChIKey is KRXKSGWWNONLQS-KBPLZSHQSA-N. The full InChI is InChI=1S/C11H18BO6/c1-11(2,3)16-9(13)6-8-4-5-12(17-8)15-7-10(14)18-12/h8H,4-7H2,1-3H3/q-1/t8-,12?/m0/s1.
What are the key properties of tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate?
tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate has a molecular weight of 257.07 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(7S)-3-oxo-1,4,6-trioxa-5-boranuidaspiro[4.4]nonan-7-yl]acetate is sourced from PubChem (CID 140775769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).