2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate

C11H19NO2 — CID 54380739

IUPAC2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)N1C(C)C1C
InChIInChI=1S/C11H19NO2/c1-5-10(7-14-11(13)6-2)12-8(3)9(12)4/h6,8-10H,2,5,7H2,1,3-4H3
InChIKeyUZSFOGVYYLDWBT-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds5

About 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate

2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate (PubChem CID 54380739) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate.

Molecular Properties

Compound Name2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate
PubChem CID54380739
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)N1C(C)C1C
InChIInChI=1S/C11H19NO2/c1-5-10(7-14-11(13)6-2)12-8(3)9(12)4/h6,8-10H,2,5,7H2,1,3-4H3
InChIKeyUZSFOGVYYLDWBT-UHFFFAOYSA-N
XLogP1.59
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
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

[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
2-(5,7,12,14-tetraoxo-13-pentan-3-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)butyl prop-2-enoate
CID 118176349
(2-ethyl-3-oxobutyl) prop-2-enoate
CID 20778543
2-(1-hydroxyethoxy)butyl prop-2-enoate
CID 142300979
2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
2-hydroxypropyl prop-2-enoate;2-methyloxirane
CID 87793859
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
2-(ethylamino)propyl prop-2-enoate
CID 57196832
ethyl prop-2-enoate;hydroiodide
CID 159738872

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate?
The IUPAC name of 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate (CID 54380739) is 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate.
What is the SMILES notation for 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate?
The canonical SMILES for 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate is C=CC(=O)OCC(CC)N1C(C)C1C.
What is the InChIKey of 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate?
The InChIKey is UZSFOGVYYLDWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-10(7-14-11(13)6-2)12-8(3)9(12)4/h6,8-10H,2,5,7H2,1,3-4H3.
What are the key properties of 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate?
2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate has a molecular weight of 197.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate is sourced from PubChem (CID 54380739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).