(4S)-4-azaniumyl-4-(4-methylphenyl)butanoate

C11H15NO2 — CID 28744290

IUPAC(4S)-4-azaniumyl-4-(4-methylphenyl)butanoate
SMILESCc1ccc([C@@H]([NH3+])CCC(=O)[O-])cc1
InChIInChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyAAOIWGGBQGXIGE-JTQLQIEISA-N
MW193.25 g/mol
LogP-0.19
Rot. Bonds4

About (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate

(4S)-4-azaniumyl-4-(4-methylphenyl)butanoate (PubChem CID 28744290) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate.

Molecular Properties

Compound Name(4S)-4-azaniumyl-4-(4-methylphenyl)butanoate
PubChem CID28744290
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(4S)-4-azaniumyl-4-(4-methylphenyl)butanoate
SMILESCc1ccc([C@@H]([NH3+])CCC(=O)[O-])cc1
InChIInChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyAAOIWGGBQGXIGE-JTQLQIEISA-N
XLogP-0.19
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate
CID 28744428
(4R)-4-azaniumyl-4-(4-chlorophenyl)butanoate
CID 28744424
(5R)-5-azaniumyl-5-(4-fluorophenyl)pentanoate
CID 28931111
butanedioate;bis(ethyl-tris(4-methylphenyl)phosphanium)
CID 18544210
(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
CID 9152366
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
4-bromopentanoate
CID 19430630
(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate
CID 28934534
(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione
CID 101342280
(3R)-3-[(3-amino-3-oxopropyl)azaniumyl]-3-(4-methylphenyl)propanoate
CID 2119896
6-(4-fluorophenyl)-2-methyl-6-(4-methylphenyl)hexan-3-one
CID 58378560
[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate
CID 139066623

Frequently Asked Questions

What is the IUPAC name of (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate?
The IUPAC name of (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate (CID 28744290) is (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate.
What is the SMILES notation for (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate?
The canonical SMILES for (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate is Cc1ccc([C@@H]([NH3+])CCC(=O)[O-])cc1.
What is the InChIKey of (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate?
The InChIKey is AAOIWGGBQGXIGE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate?
(4S)-4-azaniumyl-4-(4-methylphenyl)butanoate has a molecular weight of 193.25 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-azaniumyl-4-(4-methylphenyl)butanoate is sourced from PubChem (CID 28744290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).