dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate

C6H8ClNO4 — CID 10330243

IUPACdimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N1Cl
InChIInChI=1S/C6H8ClNO4/c1-11-5(9)3-4(8(3)7)6(10)12-2/h3-4H,1-2H3/t3-,4-/m0/s1
InChIKeyGFOADQPZBBYZJI-IMJSIDKUSA-N
MW193.59 g/mol
LogP-0.46
Rot. Bonds2

About dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate

dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate (PubChem CID 10330243) has the molecular formula C6H8ClNO4 and a molecular weight of 193.59 g/mol. Its IUPAC name is dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate
PubChem CID10330243
Molecular FormulaC6H8ClNO4
Molecular Weight193.59 g/mol
Exact Mass193.01
IUPAC Namedimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N1Cl
InChIInChI=1S/C6H8ClNO4/c1-11-5(9)3-4(8(3)7)6(10)12-2/h3-4H,1-2H3/t3-,4-/m0/s1
InChIKeyGFOADQPZBBYZJI-IMJSIDKUSA-N
XLogP-0.46
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.59
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-chloro-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58605883
methyl 1-ethyl-3-methylaziridine-2-carboxylate
CID 45090005
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
CID 11252383
methyl 1,3-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate
CID 54269267
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 12896709
methyl 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
CID 10241424
methyl 1,3,5-trimethylpiperidine-2-carboxylate
CID 123500244
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate (CID 10330243) is dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)N1Cl.
What is the InChIKey of dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate?
The InChIKey is GFOADQPZBBYZJI-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H8ClNO4/c1-11-5(9)3-4(8(3)7)6(10)12-2/h3-4H,1-2H3/t3-,4-/m0/s1.
What are the key properties of dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate?
dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate has a molecular weight of 193.59 g/mol, XLogP of -0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate is sourced from PubChem (CID 10330243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).