4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate

C16H17NO2 — CID 7160959

IUPAC4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate
SMILESC[C@@H]([NH2+]Cc1ccc(C(=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-12(14-5-3-2-4-6-14)17-11-13-7-9-15(10-8-13)16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyHXYOQYAKPCTBNU-GFCCVEGCSA-N
MW255.32 g/mol
LogP0.87
Rot. Bonds5

About 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate

4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate (PubChem CID 7160959) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate
PubChem CID7160959
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate
SMILESC[C@@H]([NH2+]Cc1ccc(C(=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-12(14-5-3-2-4-6-14)17-11-13-7-9-15(10-8-13)16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyHXYOQYAKPCTBNU-GFCCVEGCSA-N
XLogP0.87
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-acetamidophenyl)methyl-[(1R)-1-phenylethyl]azanium
CID 7160969
(4-ethylphenyl)methyl-[(1R)-1-phenylethyl]azanium
CID 7994193
(3R)-3-(benzylazaniumyl)butanoate
CID 7015141
(2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate
CID 139196845
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
3-methylbutanoate benzoate
CID 22761912
(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate
CID 6994932
dimethyl(diphenyl)phosphanium benzoate
CID 18355987
[(2R)-2-hydroxy-2-phenylethyl]-[(1R)-1-phenylethyl]azanium
CID 2102131
dialuminum;tris(2-hydroxypropanoate);tribenzoate
CID 70022371
bis(propan-2-olate);terephthalate;titanium(4+)
CID 158702932

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate (CID 7160959) is 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate is C[C@@H]([NH2+]Cc1ccc(C(=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate?
The InChIKey is HXYOQYAKPCTBNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12(14-5-3-2-4-6-14)17-11-13-7-9-15(10-8-13)16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate?
4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate has a molecular weight of 255.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate is sourced from PubChem (CID 7160959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).