methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate

C12H13NO4 — CID 139239851

IUPACmethyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO4/c1-15-12(14)9-6-13(9)5-8-2-3-10-11(4-8)17-7-16-10/h2-4,9H,5-7H2,1H3/t9-,13?/m0/s1
InChIKeyUWUQKJGGTXJCHF-LLTODGECSA-N
MW235.24 g/mol
LogP0.77
Rot. Bonds3

About methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate

methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate (PubChem CID 139239851) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
PubChem CID139239851
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO4/c1-15-12(14)9-6-13(9)5-8-2-3-10-11(4-8)17-7-16-10/h2-4,9H,5-7H2,1H3/t9-,13?/m0/s1
InChIKeyUWUQKJGGTXJCHF-LLTODGECSA-N
XLogP0.77
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 56804659
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
CID 62028859
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate
CID 159737919
methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
CID 9053878
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
CID 112581145
(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
CID 128980039
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54517168
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 91955532
2-[[(3R,3aR,6aS)-1-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 97459544

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate (CID 139239851) is methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate is COC(=O)[C@@H]1CN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate?
The InChIKey is UWUQKJGGTXJCHF-LLTODGECSA-N. The full InChI is InChI=1S/C12H13NO4/c1-15-12(14)9-6-13(9)5-8-2-3-10-11(4-8)17-7-16-10/h2-4,9H,5-7H2,1H3/t9-,13?/m0/s1.
What are the key properties of methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate?
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate is sourced from PubChem (CID 139239851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).