tert-butyl 2-but-3-enylaziridine-1-carboxylate

C11H19NO2 — CID 121221950

IUPACtert-butyl 2-but-3-enylaziridine-1-carboxylate
SMILESC=CCCC1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-5-6-7-9-8-12(9)10(13)14-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyWKRTXJZKDWEUEF-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl 2-but-3-enylaziridine-1-carboxylate

tert-butyl 2-but-3-enylaziridine-1-carboxylate (PubChem CID 121221950) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl 2-but-3-enylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-but-3-enylaziridine-1-carboxylate
PubChem CID121221950
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl 2-but-3-enylaziridine-1-carboxylate
SMILESC=CCCC1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-5-6-7-9-8-12(9)10(13)14-11(2,3)4/h5,9H,1,6-8H2,2-4H3
InChIKeyWKRTXJZKDWEUEF-UHFFFAOYSA-N
XLogP2.57
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-but-3-enylaziridine-1-carboxylate?
The IUPAC name of tert-butyl 2-but-3-enylaziridine-1-carboxylate (CID 121221950) is tert-butyl 2-but-3-enylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-but-3-enylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-but-3-enylaziridine-1-carboxylate is C=CCCC1CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-but-3-enylaziridine-1-carboxylate?
The InChIKey is WKRTXJZKDWEUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-6-7-9-8-12(9)10(13)14-11(2,3)4/h5,9H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 2-but-3-enylaziridine-1-carboxylate?
tert-butyl 2-but-3-enylaziridine-1-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-but-3-enylaziridine-1-carboxylate is sourced from PubChem (CID 121221950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).