(2S)-2-(diethylazaniumyl)-2-phenylacetate

C12H17NO2 — CID 6965687

IUPAC(2S)-2-(diethylazaniumyl)-2-phenylacetate
SMILESCC[NH+](CC)[C@H](C(=O)[O-])c1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-13(4-2)11(12(14)15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyZUCSUKWYYWJTHM-NSHDSACASA-N
MW207.27 g/mol
LogP-0.60
Rot. Bonds5

About (2S)-2-(diethylazaniumyl)-2-phenylacetate

(2S)-2-(diethylazaniumyl)-2-phenylacetate (PubChem CID 6965687) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S)-2-(diethylazaniumyl)-2-phenylacetate.

Molecular Properties

Compound Name(2S)-2-(diethylazaniumyl)-2-phenylacetate
PubChem CID6965687
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2S)-2-(diethylazaniumyl)-2-phenylacetate
SMILESCC[NH+](CC)[C@H](C(=O)[O-])c1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-13(4-2)11(12(14)15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyZUCSUKWYYWJTHM-NSHDSACASA-N
XLogP-0.60
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-2-azaniumyl-1-phenylethyl]-diethylazanium
CID 7127660
diethyl-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]azanium
CID 4173131
azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
(3S)-3-phenylbutanoate
CID 6950118
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
chloranium 2,2-diphenylacetate
CID 162326731
benzylazanium;(2R)-2-phenylpropanoate
CID 139061083
2-methyl-4-phenylhexanoate
CID 59456763
3-oxo-2-phenylpropanoate
CID 18187381
4-methyl-2-phenylpentanoate
CID 22376993
2-phenyloctadecanoate
CID 22742145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylazaniumyl)-2-phenylacetate?
The IUPAC name of (2S)-2-(diethylazaniumyl)-2-phenylacetate (CID 6965687) is (2S)-2-(diethylazaniumyl)-2-phenylacetate.
What is the SMILES notation for (2S)-2-(diethylazaniumyl)-2-phenylacetate?
The canonical SMILES for (2S)-2-(diethylazaniumyl)-2-phenylacetate is CC[NH+](CC)[C@H](C(=O)[O-])c1ccccc1.
What is the InChIKey of (2S)-2-(diethylazaniumyl)-2-phenylacetate?
The InChIKey is ZUCSUKWYYWJTHM-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-13(4-2)11(12(14)15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(diethylazaniumyl)-2-phenylacetate?
(2S)-2-(diethylazaniumyl)-2-phenylacetate has a molecular weight of 207.27 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylazaniumyl)-2-phenylacetate is sourced from PubChem (CID 6965687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).