methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate

C11H13NO3 — CID 102355680

IUPACmethyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1c1ccc(OC)cc1
InChIInChI=1S/C11H13NO3/c1-14-9-5-3-8(4-6-9)12-7-10(12)11(13)15-2/h3-6,10H,7H2,1-2H3/t10-,12?/m0/s1
InChIKeyNYMUGJHOXHESHN-NUHJPDEHSA-N
MW207.23 g/mol
LogP1.06
Rot. Bonds3

About methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate

methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate (PubChem CID 102355680) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
PubChem CID102355680
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1c1ccc(OC)cc1
InChIInChI=1S/C11H13NO3/c1-14-9-5-3-8(4-6-9)12-7-10(12)11(13)15-2/h3-6,10H,7H2,1-2H3/t10-,12?/m0/s1
InChIKeyNYMUGJHOXHESHN-NUHJPDEHSA-N
XLogP1.06
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate (CID 102355680) is methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate is COC(=O)[C@@H]1CN1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate?
The InChIKey is NYMUGJHOXHESHN-NUHJPDEHSA-N. The full InChI is InChI=1S/C11H13NO3/c1-14-9-5-3-8(4-6-9)12-7-10(12)11(13)15-2/h3-6,10H,7H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate?
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 102355680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).