(2S)-2-azaniumyl-2-phenylacetate

C8H9NO2 — CID 6931074

IUPAC(2S)-2-azaniumyl-2-phenylacetate
SMILES[NH3+][C@H](C(=O)[O-])c1ccccc1
InChIInChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1
InChIKeyZGUNAGUHMKGQNY-ZETCQYMHSA-N
MW151.16 g/mol
LogP-1.28
Rot. Bonds2

About (2S)-2-azaniumyl-2-phenylacetate

(2S)-2-azaniumyl-2-phenylacetate (PubChem CID 6931074) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (2S)-2-azaniumyl-2-phenylacetate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-2-phenylacetate
PubChem CID6931074
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(2S)-2-azaniumyl-2-phenylacetate
SMILES[NH3+][C@H](C(=O)[O-])c1ccccc1
InChIInChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1
InChIKeyZGUNAGUHMKGQNY-ZETCQYMHSA-N
XLogP-1.28
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-2-phenylacetate?
The IUPAC name of (2S)-2-azaniumyl-2-phenylacetate (CID 6931074) is (2S)-2-azaniumyl-2-phenylacetate.
What is the SMILES notation for (2S)-2-azaniumyl-2-phenylacetate?
The canonical SMILES for (2S)-2-azaniumyl-2-phenylacetate is [NH3+][C@H](C(=O)[O-])c1ccccc1.
What is the InChIKey of (2S)-2-azaniumyl-2-phenylacetate?
The InChIKey is ZGUNAGUHMKGQNY-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-2-phenylacetate?
(2S)-2-azaniumyl-2-phenylacetate has a molecular weight of 151.16 g/mol, XLogP of -1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-2-phenylacetate is sourced from PubChem (CID 6931074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).