(3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane

C22H21BNO3- — CID 91667235

IUPAC(3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane
SMILESc1ccc([C@@H]2N[B-]3(OCCO3)OC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21BNO3/c1-4-10-18(11-5-1)21-22(19-12-6-2-7-13-19,20-14-8-3-9-15-20)27-23(24-21)25-16-17-26-23/h1-15,21,24H,16-17H2/q-1/t21-/m0/s1
InChIKeyJIEHTNXHHNVAMP-NRFANRHFSA-N
MW358.23 g/mol
LogP3.77
Rot. Bonds3

About (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane

(3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane (PubChem CID 91667235) has the molecular formula C22H21BNO3- and a molecular weight of 358.23 g/mol. Its IUPAC name is (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane
PubChem CID91667235
Molecular FormulaC22H21BNO3-
Molecular Weight358.23 g/mol
Exact Mass358.16
IUPAC Name(3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane
SMILESc1ccc([C@@H]2N[B-]3(OCCO3)OC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21BNO3/c1-4-10-18(11-5-1)21-22(19-12-6-2-7-13-19,20-14-8-3-9-15-20)27-23(24-21)25-16-17-26-23/h1-15,21,24H,16-17H2/q-1/t21-/m0/s1
InChIKeyJIEHTNXHHNVAMP-NRFANRHFSA-N
XLogP3.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane with MolForge

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Related Compounds

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CID 171188729
ethane;(3R)-3-phenyl-2-azaspiro[3.4]octane
CID 165136172
3-methyl-2,3-diphenylpyrrolidine
CID 62722920
(3R)-2,2-diphenyloxolan-3-ol
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3,3-difluoro-2-phenylpyrrolidine;hydrochloride
CID 84724544
1,5-diphenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 42582087
(1R)-1-phenyl-2-azaspiro[3.4]octan-3-one
CID 125180932
(2,2-diphenyloxolan-3-yl)methyl-dimethylazanium
CID 171736715
(4R)-3,3-dimethyl-4-phenylazetidin-2-one
CID 7034516
(2-phenyloxan-2-yl)silane
CID 123975784
(4R)-3,3-difluoro-4-phenylpiperidine
CID 97032408

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane?
The IUPAC name of (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane (CID 91667235) is (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane.
What is the SMILES notation for (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane?
The canonical SMILES for (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane is c1ccc([C@@H]2N[B-]3(OCCO3)OC2(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane?
The InChIKey is JIEHTNXHHNVAMP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21BNO3/c1-4-10-18(11-5-1)21-22(19-12-6-2-7-13-19,20-14-8-3-9-15-20)27-23(24-21)25-16-17-26-23/h1-15,21,24H,16-17H2/q-1/t21-/m0/s1.
What are the key properties of (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane?
(3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane has a molecular weight of 358.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,3-triphenyl-1,6,9-trioxa-4-aza-5-boranuidaspiro[4.4]nonane is sourced from PubChem (CID 91667235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).