2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine

C10H21BNO4- — CID 134108879

IUPAC2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine
SMILESCC1CC(C)(C)O[B-]2(OCC(C)(N)CO2)O1
InChIInChI=1S/C10H21BNO4/c1-8-5-9(2,3)16-11(15-8)13-6-10(4,12)7-14-11/h8H,5-7,12H2,1-4H3/q-1
InChIKeyAGNRQAQQQDVZGT-UHFFFAOYSA-N
MW230.09 g/mol
LogP0.79
Rot. Bonds

About 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine

2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine (PubChem CID 134108879) has the molecular formula C10H21BNO4- and a molecular weight of 230.09 g/mol. Its IUPAC name is 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound Name2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine
PubChem CID134108879
Molecular FormulaC10H21BNO4-
Molecular Weight230.09 g/mol
Exact Mass230.16
IUPAC Name2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine
SMILESCC1CC(C)(C)O[B-]2(OCC(C)(N)CO2)O1
InChIInChI=1S/C10H21BNO4/c1-8-5-9(2,3)16-11(15-8)13-6-10(4,12)7-14-11/h8H,5-7,12H2,1-4H3/q-1
InChIKeyAGNRQAQQQDVZGT-UHFFFAOYSA-N
XLogP0.79
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine?
The IUPAC name of 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine (CID 134108879) is 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine.
What is the SMILES notation for 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine?
The canonical SMILES for 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine is CC1CC(C)(C)O[B-]2(OCC(C)(N)CO2)O1.
What is the InChIKey of 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine?
The InChIKey is AGNRQAQQQDVZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BNO4/c1-8-5-9(2,3)16-11(15-8)13-6-10(4,12)7-14-11/h8H,5-7,12H2,1-4H3/q-1.
What are the key properties of 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine?
2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine has a molecular weight of 230.09 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,9-tetramethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 134108879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).