dimethyl (2S,3R)-aziridine-2,3-dicarboxylate

C6H9NO4 — CID 10920797

IUPACdimethyl (2S,3R)-aziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1N[C@H]1C(=O)OC
InChIInChI=1S/C6H9NO4/c1-10-5(8)3-4(7-3)6(9)11-2/h3-4,7H,1-2H3/t3-,4+
InChIKeyKVPCJOIALQVHIX-ZXZARUISSA-N
MW159.14 g/mol
LogP-1.33
Rot. Bonds2

About dimethyl (2S,3R)-aziridine-2,3-dicarboxylate

dimethyl (2S,3R)-aziridine-2,3-dicarboxylate (PubChem CID 10920797) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is dimethyl (2S,3R)-aziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R)-aziridine-2,3-dicarboxylate
PubChem CID10920797
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namedimethyl (2S,3R)-aziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1N[C@H]1C(=O)OC
InChIInChI=1S/C6H9NO4/c1-10-5(8)3-4(7-3)6(9)11-2/h3-4,7H,1-2H3/t3-,4+
InChIKeyKVPCJOIALQVHIX-ZXZARUISSA-N
XLogP-1.33
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.33
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

2,3-Dicarboxyaziridine
CID 3080847
2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate
CID 10058275
Aziridine-2,3-dicarboxylic acid
CID 22712963
2,3-Dicarbethoxyaziridine
CID 559200
(2R,3R)-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 10241074
2,3-diethyl (2R,3R)-aziridine-2,3-dicarboxylate
CID 11819790
Aspartic acid, N-ethyl-, 4-methyl ester, DL-
CID 3032846
(2S,3S)-3-ethoxycarbonylaziridine-2-carboxylic Acid
CID 10080645
diethyl (2S,3R)-aziridine-2,3-dicarboxylate
CID 13177194
3-Ethoxycarbonylaziridine-2-carboxylic acid
CID 15199485
methyl (2S)-3,3-dimethylaziridine-2-carboxylate
CID 53236056
Dimethyl 2-(aziridin-1-yl)butanedioate
CID 282511

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-aziridine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3R)-aziridine-2,3-dicarboxylate (CID 10920797) is dimethyl (2S,3R)-aziridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R)-aziridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R)-aziridine-2,3-dicarboxylate is COC(=O)[C@H]1N[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-aziridine-2,3-dicarboxylate?
The InChIKey is KVPCJOIALQVHIX-ZXZARUISSA-N. The full InChI is InChI=1S/C6H9NO4/c1-10-5(8)3-4(7-3)6(9)11-2/h3-4,7H,1-2H3/t3-,4+.
What are the key properties of dimethyl (2S,3R)-aziridine-2,3-dicarboxylate?
dimethyl (2S,3R)-aziridine-2,3-dicarboxylate has a molecular weight of 159.14 g/mol, XLogP of -1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-aziridine-2,3-dicarboxylate is sourced from PubChem (CID 10920797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).