2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C13H23NO5 — CID 6455607

IUPAC2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.OCCN1CC1
InChIInChI=1S/C5H8O2.C4H9NO.C4H6O2/c1-4(2)5(6)7-3;6-4-3-5-1-2-5;1-3(2)4(5)6/h1H2,2-3H3;6H,1-4H2;1H2,2H3,(H,5,6)
InChIKeyDAISTSZCIPZGKU-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.68
Rot. Bonds4

About 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 6455607) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID6455607
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.OCCN1CC1
InChIInChI=1S/C5H8O2.C4H9NO.C4H6O2/c1-4(2)5(6)7-3;6-4-3-5-1-2-5;1-3(2)4(5)6/h1H2,2-3H3;6H,1-4H2;1H2,2H3,(H,5,6)
InChIKeyDAISTSZCIPZGKU-UHFFFAOYSA-N
XLogP0.68
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 6455607) is 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC.OCCN1CC1.
What is the InChIKey of 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is DAISTSZCIPZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H9NO.C4H6O2/c1-4(2)5(6)7-3;6-4-3-5-1-2-5;1-3(2)4(5)6/h1H2,2-3H3;6H,1-4H2;1H2,2H3,(H,5,6).
What are the key properties of 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)ethanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 6455607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).