propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate

C9H15NO2 — CID 142728117

IUPACpropyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate
SMILESCCCOC(=O)/C(C)=C/N1CC1
InChIInChI=1S/C9H15NO2/c1-3-6-12-9(11)8(2)7-10-4-5-10/h7H,3-6H2,1-2H3/b8-7+
InChIKeyFYQJQIXGXYTYIQ-BQYQJAHWSA-N
MW169.22 g/mol
LogP1.16
Rot. Bonds4

About propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate

propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate (PubChem CID 142728117) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate
PubChem CID142728117
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namepropyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate
SMILESCCCOC(=O)/C(C)=C/N1CC1
InChIInChI=1S/C9H15NO2/c1-3-6-12-9(11)8(2)7-10-4-5-10/h7H,3-6H2,1-2H3/b8-7+
InChIKeyFYQJQIXGXYTYIQ-BQYQJAHWSA-N
XLogP1.16
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
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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Related Compounds

propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
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propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
propyl 4-amino-2-methylpent-2-enoate
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propyl (E)-2-methylhept-2-enoate
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propyl 2-methyltridec-2-enoate
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CID 6420312
propyl 2-methyl-3-propan-2-yloxysilylprop-2-enoate
CID 174982118
propyl 2-bromoprop-2-enoate
CID 71576373
azane;propyl 2-methylprop-2-enoate
CID 172812841
propyl 2-pyrrolidin-1-ylprop-2-enoate
CID 146541157

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate?
The IUPAC name of propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate (CID 142728117) is propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate.
What is the SMILES notation for propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate?
The canonical SMILES for propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate is CCCOC(=O)/C(C)=C/N1CC1.
What is the InChIKey of propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate?
The InChIKey is FYQJQIXGXYTYIQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-6-12-9(11)8(2)7-10-4-5-10/h7H,3-6H2,1-2H3/b8-7+.
What are the key properties of propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate?
propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 142728117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).