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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Related Compounds

7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 12990897
4-(1-phenylethyl)morpholine;hydrochloride
CID 3057369
(1S,2S)-1-morpholin-4-yl-N-[2-[(2R)-oxolan-2-yl]ethyl]-1-phenylpropan-2-amine
CID 100894383
(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
CID 680065
1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 97329232
[(1R,4S)-4-[(1-morpholin-4-yl-1-phenylpropan-2-yl)amino]cyclopent-2-en-1-yl]methanol
CID 86814994
4-[(4-methylcyclohexyl)-phenylmethyl]morpholine
CID 91473970
4-tert-butyl-N-(1-morpholin-4-yl-1-phenylpropan-2-yl)cyclohexane-1-carboxamide
CID 4079061
(2S,3S)-2-hydroxy-3-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 1481632
N-(1-morpholin-4-yl-1-phenylpropan-2-yl)but-2-ynamide
CID 146098369
ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
CID 680324
3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine
CID 62987642

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).