(3R)-3-(benzylazaniumyl)butanoate

C11H15NO2 — CID 7015141

IUPAC(3R)-3-(benzylazaniumyl)butanoate
SMILESC[C@H](CC(=O)[O-])[NH2+]Cc1ccccc1
InChIInChI=1S/C11H15NO2/c1-9(7-11(13)14)12-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyQIXZNMWEYBPTEQ-SECBINFHSA-N
MW193.25 g/mol
LogP-0.72
Rot. Bonds5

About (3R)-3-(benzylazaniumyl)butanoate

(3R)-3-(benzylazaniumyl)butanoate (PubChem CID 7015141) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (3R)-3-(benzylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-(benzylazaniumyl)butanoate
PubChem CID7015141
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(3R)-3-(benzylazaniumyl)butanoate
SMILESC[C@H](CC(=O)[O-])[NH2+]Cc1ccccc1
InChIInChI=1S/C11H15NO2/c1-9(7-11(13)14)12-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyQIXZNMWEYBPTEQ-SECBINFHSA-N
XLogP-0.72
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl-[(2S)-butan-2-yl]azanium
CID 2462862
(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate
CID 6994932
4-[[[(1R)-1-phenylethyl]azaniumyl]methyl]benzoate
CID 7160959
amino(benzyl)azanium acetate
CID 157138793
(2S)-2-(benzylazaniumyl)pentanedioate
CID 86295075
3-methylbutanoate benzoate
CID 22761912
(3S)-3-phenylbutanoate
CID 6950118
3-methylbutanoate;toluene
CID 19842073
3-(benzylazaniumyl)-3-methylbutanoate
CID 86306805
4-(3-aminoanilino)-3-(benzylazaniumyl)-4-oxobutanoate
CID 4920013
benzyltin(3+) triacetate
CID 161126164
(2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate
CID 139196845

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzylazaniumyl)butanoate?
The IUPAC name of (3R)-3-(benzylazaniumyl)butanoate (CID 7015141) is (3R)-3-(benzylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-(benzylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-(benzylazaniumyl)butanoate is C[C@H](CC(=O)[O-])[NH2+]Cc1ccccc1.
What is the InChIKey of (3R)-3-(benzylazaniumyl)butanoate?
The InChIKey is QIXZNMWEYBPTEQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H15NO2/c1-9(7-11(13)14)12-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14)/t9-/m1/s1.
What are the key properties of (3R)-3-(benzylazaniumyl)butanoate?
(3R)-3-(benzylazaniumyl)butanoate has a molecular weight of 193.25 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzylazaniumyl)butanoate is sourced from PubChem (CID 7015141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).