[(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene

C17H17NOSe — CID 23657493

IUPAC[(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene
SMILESO=C=N[C@@H](CC[Se]c1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H17NOSe/c19-14-18-16(13-15-7-3-1-4-8-15)11-12-20-17-9-5-2-6-10-17/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyMOUSRWKQMOMVLO-INIZCTEOSA-N
MW330.29 g/mol
LogP2.77
Rot. Bonds7

About [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene

[(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene (PubChem CID 23657493) has the molecular formula C17H17NOSe and a molecular weight of 330.29 g/mol. Its IUPAC name is [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene.

Molecular Properties

Compound Name[(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene
PubChem CID23657493
Molecular FormulaC17H17NOSe
Molecular Weight330.29 g/mol
Exact Mass331.05
IUPAC Name[(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene
SMILESO=C=N[C@@H](CC[Se]c1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H17NOSe/c19-14-18-16(13-15-7-3-1-4-8-15)11-12-20-17-9-5-2-6-10-17/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyMOUSRWKQMOMVLO-INIZCTEOSA-N
XLogP2.77
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
2-isocyanato-3-phenylpropanamide
CID 151880356
1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
CID 82044468
(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
CID 100968088
propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate
CID 141033083
2-isocyanato(214C)ethylbenzene
CID 100991456
CID 164523807
CID 164523807
N,N'-bis(1-phenylpropan-2-yl)methanediimine
CID 3704369
3-phenylselanylpropanoyl chloride
CID 14105312
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
isocyanato 2-hydroxy-3-phenylpropanoate
CID 140659916

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene?
The IUPAC name of [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene (CID 23657493) is [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene.
What is the SMILES notation for [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene?
The canonical SMILES for [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene is O=C=N[C@@H](CC[Se]c1ccccc1)Cc1ccccc1.
What is the InChIKey of [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene?
The InChIKey is MOUSRWKQMOMVLO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NOSe/c19-14-18-16(13-15-7-3-1-4-8-15)11-12-20-17-9-5-2-6-10-17/h1-10,16H,11-13H2/t16-/m0/s1.
What are the key properties of [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene?
[(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene has a molecular weight of 330.29 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-isocyanato-4-phenylbutyl]selanylbenzene is sourced from PubChem (CID 23657493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).