methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate

C8H13NO2 — CID 5461781

IUPACmethyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@]1(C)NC1C
InChIInChI=1S/C8H13NO2/c1-6-8(2,9-6)5-4-7(10)11-3/h4-6,9H,1-3H3/b5-4+/t6?,8-/m1/s1
InChIKeyPGDUBFSJOLIEFQ-LZIGNHJQSA-N
MW155.20 g/mol
LogP0.47
Rot. Bonds2

About methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate

methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate (PubChem CID 5461781) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate
PubChem CID5461781
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@]1(C)NC1C
InChIInChI=1S/C8H13NO2/c1-6-8(2,9-6)5-4-7(10)11-3/h4-6,9H,1-3H3/b5-4+/t6?,8-/m1/s1
InChIKeyPGDUBFSJOLIEFQ-LZIGNHJQSA-N
XLogP0.47
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate (CID 5461781) is methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@]1(C)NC1C.
What is the InChIKey of methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate?
The InChIKey is PGDUBFSJOLIEFQ-LZIGNHJQSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6-8(2,9-6)5-4-7(10)11-3/h4-6,9H,1-3H3/b5-4+/t6?,8-/m1/s1.
What are the key properties of methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate?
methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate has a molecular weight of 155.20 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R)-2,3-dimethylaziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 5461781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).