4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one

C16H26BNO4 — CID 176864516

IUPAC4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one
SMILESCN1CC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)COC1=O
InChIInChI=1S/C16H26BNO4/c1-14(2)15(3,4)22-17(21-14)12-6-8-16(9-7-12)10-18(5)13(19)20-11-16/h6H,7-11H2,1-5H3
InChIKeyTZZAHYGCDNTFMZ-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.80
Rot. Bonds1

About 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one

4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one (PubChem CID 176864516) has the molecular formula C16H26BNO4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one.

Molecular Properties

Compound Name4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one
PubChem CID176864516
Molecular FormulaC16H26BNO4
Molecular Weight307.20 g/mol
Exact Mass307.20
IUPAC Name4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one
SMILESCN1CC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)COC1=O
InChIInChI=1S/C16H26BNO4/c1-14(2)15(3,4)22-17(21-14)12-6-8-16(9-7-12)10-18(5)13(19)20-11-16/h6H,7-11H2,1-5H3
InChIKeyTZZAHYGCDNTFMZ-UHFFFAOYSA-N
XLogP2.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-oxa-4-azaspiro[5.5]undecane-3,9-dione
CID 176864776
4,4,5,5-tetramethyl-2-(2-oxaspiro[4.5]dec-7-en-8-yl)-1,3,2-dioxaborolane
CID 131289331
2-(2,2-difluorospiro[3.5]non-7-en-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175968303
2-(1,1-dimethyl-2-oxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90456155
1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-ol
CID 142308201
2-[4,4-bis(methoxymethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146744078
5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane
CID 161471985
4,4,5,5-tetramethyl-2-(1-oxaspiro[5.5]undec-9-en-9-yl)-1,3,2-dioxaborolane
CID 140813860
dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate
CID 123641384
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate
CID 155894590
(11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione
CID 140735206
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]oct-6-ene-2-carboxylate
CID 147718211

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one?
The IUPAC name of 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one (CID 176864516) is 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one.
What is the SMILES notation for 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one?
The canonical SMILES for 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one is CN1CC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)COC1=O.
What is the InChIKey of 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one?
The InChIKey is TZZAHYGCDNTFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO4/c1-14(2)15(3,4)22-17(21-14)12-6-8-16(9-7-12)10-18(5)13(19)20-11-16/h6H,7-11H2,1-5H3.
What are the key properties of 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one?
4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one has a molecular weight of 307.20 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one is sourced from PubChem (CID 176864516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).