ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate

C9H17NO2 — CID 566706

IUPACethyl 2,2,3,3-tetramethylaziridine-1-carboxylate
SMILESCCOC(=O)N1C(C)(C)C1(C)C
InChIInChI=1S/C9H17NO2/c1-6-12-7(11)10-8(2,3)9(10,4)5/h6H2,1-5H3
InChIKeyNKJFYFITFYUKCM-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.02
Rot. Bonds1

About ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate

ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate (PubChem CID 566706) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,3,3-tetramethylaziridine-1-carboxylate
PubChem CID566706
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 2,2,3,3-tetramethylaziridine-1-carboxylate
SMILESCCOC(=O)N1C(C)(C)C1(C)C
InChIInChI=1S/C9H17NO2/c1-6-12-7(11)10-8(2,3)9(10,4)5/h6H2,1-5H3
InChIKeyNKJFYFITFYUKCM-UHFFFAOYSA-N
XLogP2.02
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate?
The IUPAC name of ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate (CID 566706) is ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate.
What is the SMILES notation for ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate?
The canonical SMILES for ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate is CCOC(=O)N1C(C)(C)C1(C)C.
What is the InChIKey of ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate?
The InChIKey is NKJFYFITFYUKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-12-7(11)10-8(2,3)9(10,4)5/h6H2,1-5H3.
What are the key properties of ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate?
ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate is sourced from PubChem (CID 566706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).