dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate

C13H15NO5 — CID 15349099

IUPACdimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N1c1ccc(OC)cc1
InChIInChI=1S/C13H15NO5/c1-17-9-6-4-8(5-7-9)14-10(12(15)18-2)11(14)13(16)19-3/h4-7,10-11H,1-3H3/t10-,11-/m0/s1
InChIKeyMDNCBWWWVBAQLX-QWRGUYRKSA-N
MW265.26 g/mol
LogP0.60
Rot. Bonds4

About dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate

dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate (PubChem CID 15349099) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
PubChem CID15349099
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namedimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)N1c1ccc(OC)cc1
InChIInChI=1S/C13H15NO5/c1-17-9-6-4-8(5-7-9)14-10(12(15)18-2)11(14)13(16)19-3/h4-7,10-11H,1-3H3/t10-,11-/m0/s1
InChIKeyMDNCBWWWVBAQLX-QWRGUYRKSA-N
XLogP0.60
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate
CID 26475940
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14704918
dimethyl 1-[4-[(4-tert-butylphenyl)methyl]phenyl]aziridine-2,3-dicarboxylate
CID 162489868
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate
CID 101477415
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
methyl (2R,4R,5R)-1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methoxyphenyl)-3-phenylimidazolidine-4-carboxylate
CID 122209072

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate (CID 15349099) is dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)N1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate?
The InChIKey is MDNCBWWWVBAQLX-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15NO5/c1-17-9-6-4-8(5-7-9)14-10(12(15)18-2)11(14)13(16)19-3/h4-7,10-11H,1-3H3/t10-,11-/m0/s1.
What are the key properties of dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate?
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate has a molecular weight of 265.26 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate is sourced from PubChem (CID 15349099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).