(2S)-2-azaniumyl-2-(4-methylphenyl)butanoate

C11H15NO2 — CID 7046916

IUPAC(2S)-2-azaniumyl-2-(4-methylphenyl)butanoate
SMILESCC[C@@]([NH3+])(C(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C11H15NO2/c1-3-11(12,10(13)14)9-6-4-8(2)5-7-9/h4-7H,3,12H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyMYBFSVKNSGSJMH-NSHDSACASA-N
MW193.25 g/mol
LogP-0.41
Rot. Bonds3

About (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate

(2S)-2-azaniumyl-2-(4-methylphenyl)butanoate (PubChem CID 7046916) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-2-(4-methylphenyl)butanoate
PubChem CID7046916
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(2S)-2-azaniumyl-2-(4-methylphenyl)butanoate
SMILESCC[C@@]([NH3+])(C(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C11H15NO2/c1-3-11(12,10(13)14)9-6-4-8(2)5-7-9/h4-7H,3,12H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyMYBFSVKNSGSJMH-NSHDSACASA-N
XLogP-0.41
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

potassium 2,2-difluoro-2-(4-methylphenyl)acetate
CID 141426164
(2R)-2-amino-2-(4-methylphenyl)butanoic acid
CID 7046915
N-[2-(4-methylphenyl)propan-2-yl]propanamide
CID 67588403
3-hydroxy-3-(4-methylphenyl)pentanoic acid
CID 62395934
1-[3,4-dimethyl-4-(4-methylphenyl)hexan-3-yl]-4-methylbenzene
CID 22277896
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one
CID 143507442
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
3-methyl-3-(4-methylphenyl)pentan-1-amine
CID 126514675
sulfanyl 2,2,2-tris(4-methylphenyl)acetate
CID 87700821
3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate?
The IUPAC name of (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate (CID 7046916) is (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate.
What is the SMILES notation for (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate?
The canonical SMILES for (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate is CC[C@@]([NH3+])(C(=O)[O-])c1ccc(C)cc1.
What is the InChIKey of (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate?
The InChIKey is MYBFSVKNSGSJMH-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-11(12,10(13)14)9-6-4-8(2)5-7-9/h4-7H,3,12H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate?
(2S)-2-azaniumyl-2-(4-methylphenyl)butanoate has a molecular weight of 193.25 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-2-(4-methylphenyl)butanoate is sourced from PubChem (CID 7046916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).