(3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane

C9H18BNO3 — CID 124770176

IUPAC(3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
SMILESC[C@@H]1CN2C[C@@H](C)OB(O1)O[C@H](C)C2
InChIInChI=1S/C9H18BNO3/c1-7-4-11-5-8(2)13-10(12-7)14-9(3)6-11/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyIWKGJTDSJPLUCE-IWSPIJDZSA-N
MW199.06 g/mol
LogP0.52
Rot. Bonds

About (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane

(3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane (PubChem CID 124770176) has the molecular formula C9H18BNO3 and a molecular weight of 199.06 g/mol. Its IUPAC name is (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane.

Molecular Properties

Compound Name(3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
PubChem CID124770176
Molecular FormulaC9H18BNO3
Molecular Weight199.06 g/mol
Exact Mass199.14
IUPAC Name(3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
SMILESC[C@@H]1CN2C[C@@H](C)OB(O1)O[C@H](C)C2
InChIInChI=1S/C9H18BNO3/c1-7-4-11-5-8(2)13-10(12-7)14-9(3)6-11/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyIWKGJTDSJPLUCE-IWSPIJDZSA-N
XLogP0.52
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.06
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane with MolForge

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Related Compounds

3,7,10-Trimethylsilatrane, d
CID 6327713
3,7,10-trimethyl-1-[8-(3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)octyl]-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
CID 123934634
(3S,7S)-3,7,10-trimethyl-1-prop-2-enyl-2,8,9-trioxa-5-aza-1-germabicyclo[3.3.3]undecane
CID 100933127
3-[(3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl]propan-1-amine
CID 125472841
3,7,10-trimethyl-1-(oxiran-2-ylmethoxy)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
CID 176899824
(6S)-3-methyl-4,7-dioxa-1-azabicyclo[4.3.1]decane
CID 89425412
2,6-dimethyl-3,5,6,7a-tetrahydro-2H-[1,3]oxazolo[2,3-b][1,3]oxazole
CID 89356931
ethane;(2S,6R)-2,4,6-trimethylmorpholine
CID 142013694
3-methyl-1,5-diazabicyclo[3.2.2]nonane
CID 67679807
(5S)-3,5-dimethyl-1,3-oxazolidine
CID 118932917
1-methoxy-3-methyl-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
CID 59936764
λ2-plumbane;2-methyloxirane
CID 173222692

Frequently Asked Questions

What is the IUPAC name of (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane?
The IUPAC name of (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane (CID 124770176) is (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane.
What is the SMILES notation for (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane?
The canonical SMILES for (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane is C[C@@H]1CN2C[C@@H](C)OB(O1)O[C@H](C)C2.
What is the InChIKey of (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane?
The InChIKey is IWKGJTDSJPLUCE-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H18BNO3/c1-7-4-11-5-8(2)13-10(12-7)14-9(3)6-11/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1.
What are the key properties of (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane?
(3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane has a molecular weight of 199.06 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,10R)-3,7,10-trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane is sourced from PubChem (CID 124770176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).