(2S,3S)-aziridine-2,3-dicarboxylic acid

C4H5NO4 — CID 3080847

IUPAC(2S,3S)-aziridine-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1N[C@@H]1C(=O)O
InChIInChI=1S/C4H5NO4/c6-3(7)1-2(5-1)4(8)9/h1-2,5H,(H,6,7)(H,8,9)/t1-,2-/m0/s1
InChIKeyIFCCPDAHQDGHMH-LWMBPPNESA-N
MW131.09 g/mol
LogP-1.50
Rot. Bonds2

About (2S,3S)-aziridine-2,3-dicarboxylic acid

(2S,3S)-aziridine-2,3-dicarboxylic acid (PubChem CID 3080847) has the molecular formula C4H5NO4 and a molecular weight of 131.09 g/mol. Its IUPAC name is (2S,3S)-aziridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3S)-aziridine-2,3-dicarboxylic acid
PubChem CID3080847
Molecular FormulaC4H5NO4
Molecular Weight131.09 g/mol
Exact Mass131.02
IUPAC Name(2S,3S)-aziridine-2,3-dicarboxylic acid
SMILESO=C(O)[C@H]1N[C@@H]1C(=O)O
InChIInChI=1S/C4H5NO4/c6-3(7)1-2(5-1)4(8)9/h1-2,5H,(H,6,7)(H,8,9)/t1-,2-/m0/s1
InChIKeyIFCCPDAHQDGHMH-LWMBPPNESA-N
XLogP-1.50
TPSA96.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.09
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nmda
CID 22880
N-Methylaspartic acid
CID 4376
N-Methyl-L-aspartic acid
CID 92982
Aziridine-2,3-dicarboxylic acid
CID 22712963
Aspartic acid, N-ethyl-, DL-
CID 21715
Iminodisuccinic acid
CID 131409
(2R,3R)-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 10241074
Aspartic acid, N-ethyl-, 4-methyl ester, DL-
CID 3032846
(2S,3S)-3-Methyl-2-aziridinecarboxylic acid
CID 13894864
N-(2-Aminoethyl)-L-aspartic acid
CID 54182982
(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic Acid
CID 10080645
2,3-Aziridinedicarboxylicacid,dimethylester,cis-(9CI)
CID 10920797

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-aziridine-2,3-dicarboxylic acid?
The IUPAC name of (2S,3S)-aziridine-2,3-dicarboxylic acid (CID 3080847) is (2S,3S)-aziridine-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,3S)-aziridine-2,3-dicarboxylic acid?
The canonical SMILES for (2S,3S)-aziridine-2,3-dicarboxylic acid is O=C(O)[C@H]1N[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-aziridine-2,3-dicarboxylic acid?
The InChIKey is IFCCPDAHQDGHMH-LWMBPPNESA-N. The full InChI is InChI=1S/C4H5NO4/c6-3(7)1-2(5-1)4(8)9/h1-2,5H,(H,6,7)(H,8,9)/t1-,2-/m0/s1.
What are the key properties of (2S,3S)-aziridine-2,3-dicarboxylic acid?
(2S,3S)-aziridine-2,3-dicarboxylic acid has a molecular weight of 131.09 g/mol, XLogP of -1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-aziridine-2,3-dicarboxylic acid is sourced from PubChem (CID 3080847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).