1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine

C22H28BNO2 — CID 146169205

IUPAC1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
SMILESCC1(C)OB(c2ccccc2[C@H](c2ccccc2)N2CCC2)OC1(C)C
InChIInChI=1S/C22H28BNO2/c1-21(2)22(3,4)26-23(25-21)19-14-9-8-13-18(19)20(24-15-10-16-24)17-11-6-5-7-12-17/h5-9,11-14,20H,10,15-16H2,1-4H3/t20-/m0/s1
InChIKeyAWFSOIRYYRSAII-FQEVSTJZSA-N
MW349.28 g/mol
LogP3.78
Rot. Bonds4

About 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine

1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine (PubChem CID 146169205) has the molecular formula C22H28BNO2 and a molecular weight of 349.28 g/mol. Its IUPAC name is 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine.

Molecular Properties

Compound Name1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
PubChem CID146169205
Molecular FormulaC22H28BNO2
Molecular Weight349.28 g/mol
Exact Mass349.22
IUPAC Name1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
SMILESCC1(C)OB(c2ccccc2[C@H](c2ccccc2)N2CCC2)OC1(C)C
InChIInChI=1S/C22H28BNO2/c1-21(2)22(3,4)26-23(25-21)19-14-9-8-13-18(19)20(24-15-10-16-24)17-11-6-5-7-12-17/h5-9,11-14,20H,10,15-16H2,1-4H3/t20-/m0/s1
InChIKeyAWFSOIRYYRSAII-FQEVSTJZSA-N
XLogP3.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine?
The IUPAC name of 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine (CID 146169205) is 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine.
What is the SMILES notation for 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine?
The canonical SMILES for 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine is CC1(C)OB(c2ccccc2[C@H](c2ccccc2)N2CCC2)OC1(C)C.
What is the InChIKey of 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine?
The InChIKey is AWFSOIRYYRSAII-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28BNO2/c1-21(2)22(3,4)26-23(25-21)19-14-9-8-13-18(19)20(24-15-10-16-24)17-11-6-5-7-12-17/h5-9,11-14,20H,10,15-16H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine?
1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine has a molecular weight of 349.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine is sourced from PubChem (CID 146169205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).