4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine

C21H32BNO — CID 135048781

IUPAC4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine
SMILESC[C@H](B1C2CCCC1CCC2)[C@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H32BNO/c1-17(22-19-9-5-10-20(22)12-6-11-19)21(18-7-3-2-4-8-18)23-13-15-24-16-14-23/h2-4,7-8,17,19-21H,5-6,9-16H2,1H3/t17-,19?,20?,21+/m0/s1
InChIKeyHQICUVKCSRXNRR-VWEINGBSSA-N
MW325.30 g/mol
LogP5.05
Rot. Bonds4

About 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine

4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine (PubChem CID 135048781) has the molecular formula C21H32BNO and a molecular weight of 325.30 g/mol. Its IUPAC name is 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine.

Molecular Properties

Compound Name4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine
PubChem CID135048781
Molecular FormulaC21H32BNO
Molecular Weight325.30 g/mol
Exact Mass325.26
IUPAC Name4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine
SMILESC[C@H](B1C2CCCC1CCC2)[C@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H32BNO/c1-17(22-19-9-5-10-20(22)12-6-11-19)21(18-7-3-2-4-8-18)23-13-15-24-16-14-23/h2-4,7-8,17,19-21H,5-6,9-16H2,1H3/t17-,19?,20?,21+/m0/s1
InChIKeyHQICUVKCSRXNRR-VWEINGBSSA-N
XLogP5.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.30
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine?
The IUPAC name of 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine (CID 135048781) is 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine.
What is the SMILES notation for 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine?
The canonical SMILES for 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine is C[C@H](B1C2CCCC1CCC2)[C@H](c1ccccc1)N1CCOCC1.
What is the InChIKey of 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine?
The InChIKey is HQICUVKCSRXNRR-VWEINGBSSA-N. The full InChI is InChI=1S/C21H32BNO/c1-17(22-19-9-5-10-20(22)12-6-11-19)21(18-7-3-2-4-8-18)23-13-15-24-16-14-23/h2-4,7-8,17,19-21H,5-6,9-16H2,1H3/t17-,19?,20?,21+/m0/s1.
What are the key properties of 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine?
4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine has a molecular weight of 325.30 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-(9-borabicyclo[3.3.1]nonan-9-yl)-1-phenylpropyl]morpholine is sourced from PubChem (CID 135048781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).