(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate

C9H9NO4 — CID 7021269

IUPAC(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
SMILES[NH3+][C@H](C(=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO4/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4,10H2,(H,11,12)/t8-/m0/s1
InChIKeyVFERSVITJKMHLM-QMMMGPOBSA-N
MW195.17 g/mol
LogP-1.55
Rot. Bonds2

About (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate

(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate (PubChem CID 7021269) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
PubChem CID7021269
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
SMILES[NH3+][C@H](C(=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO4/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4,10H2,(H,11,12)/t8-/m0/s1
InChIKeyVFERSVITJKMHLM-QMMMGPOBSA-N
XLogP-1.55
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
CID 6984648
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 14529286
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate?
The IUPAC name of (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate (CID 7021269) is (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate.
What is the SMILES notation for (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate?
The canonical SMILES for (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate is [NH3+][C@H](C(=O)[O-])c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate?
The InChIKey is VFERSVITJKMHLM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9NO4/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4,10H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate?
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate has a molecular weight of 195.17 g/mol, XLogP of -1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate is sourced from PubChem (CID 7021269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).