sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate

C10H8NNaO4 — CID 23681384

IUPACsodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate
SMILESO=C([O-])[C@H]1N[C@H]1c1ccc2c(c1)OCO2.[Na+]
InChIInChI=1S/C10H9NO4.Na/c12-10(13)9-8(11-9)5-1-2-6-7(3-5)15-4-14-6;/h1-3,8-9,11H,4H2,(H,12,13);/q;+1/p-1/t8-,9-;/m0./s1
InChIKeySUUZUVVXRKLNHQ-OZZZDHQUSA-M
MW229.17 g/mol
LogP-3.82
Rot. Bonds2

About sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate

sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate (PubChem CID 23681384) has the molecular formula C10H8NNaO4 and a molecular weight of 229.17 g/mol. Its IUPAC name is sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate
PubChem CID23681384
Molecular FormulaC10H8NNaO4
Molecular Weight229.17 g/mol
Exact Mass229.04
IUPAC Namesodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate
SMILESO=C([O-])[C@H]1N[C@H]1c1ccc2c(c1)OCO2.[Na+]
InChIInChI=1S/C10H9NO4.Na/c12-10(13)9-8(11-9)5-1-2-6-7(3-5)15-4-14-6;/h1-3,8-9,11H,4H2,(H,12,13);/q;+1/p-1/t8-,9-;/m0./s1
InChIKeySUUZUVVXRKLNHQ-OZZZDHQUSA-M
XLogP-3.82
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 5-3.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 12915760
(2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 686239
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 7077442
(1S,2S,4S,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 100824865
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
disodium;(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxylatomethoxy)phenyl]-2,3-dihydro-1H-indene-2-carboxylate
CID 59967878
10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
CID 3292522
3-(1,3-benzodioxol-5-yl)-5-methylpyrazolidin-4-amine
CID 74796918
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 110282089
CID 59303845
CID 59303845

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate?
The IUPAC name of sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate (CID 23681384) is sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate.
What is the SMILES notation for sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate?
The canonical SMILES for sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate is O=C([O-])[C@H]1N[C@H]1c1ccc2c(c1)OCO2.[Na+].
What is the InChIKey of sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate?
The InChIKey is SUUZUVVXRKLNHQ-OZZZDHQUSA-M. The full InChI is InChI=1S/C10H9NO4.Na/c12-10(13)9-8(11-9)5-1-2-6-7(3-5)15-4-14-6;/h1-3,8-9,11H,4H2,(H,12,13);/q;+1/p-1/t8-,9-;/m0./s1.
What are the key properties of sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate?
sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate has a molecular weight of 229.17 g/mol, XLogP of -3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate is sourced from PubChem (CID 23681384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).