tert-butyl 2,2-dimethylaziridine-1-carboxylate

C9H17NO2 — CID 15339788

IUPACtert-butyl 2,2-dimethylaziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC1(C)C
InChIInChI=1S/C9H17NO2/c1-8(2,3)12-7(11)10-6-9(10,4)5/h6H2,1-5H3
InChIKeyXEYHVZHZHAEKKH-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.02
Rot. Bonds

About tert-butyl 2,2-dimethylaziridine-1-carboxylate

tert-butyl 2,2-dimethylaziridine-1-carboxylate (PubChem CID 15339788) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylaziridine-1-carboxylate
PubChem CID15339788
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl 2,2-dimethylaziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC1(C)C
InChIInChI=1S/C9H17NO2/c1-8(2,3)12-7(11)10-6-9(10,4)5/h6H2,1-5H3
InChIKeyXEYHVZHZHAEKKH-UHFFFAOYSA-N
XLogP2.02
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylaziridine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethylaziridine-1-carboxylate (CID 15339788) is tert-butyl 2,2-dimethylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethylaziridine-1-carboxylate is CC(C)(C)OC(=O)N1CC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethylaziridine-1-carboxylate?
The InChIKey is XEYHVZHZHAEKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2,3)12-7(11)10-6-9(10,4)5/h6H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethylaziridine-1-carboxylate?
tert-butyl 2,2-dimethylaziridine-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylaziridine-1-carboxylate is sourced from PubChem (CID 15339788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).