tert-butyl (2S)-2-methylaziridine-1-carboxylate

C8H15NO2 — CID 14663573

IUPACtert-butyl (2S)-2-methylaziridine-1-carboxylate
SMILESC[C@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO2/c1-6-5-9(6)7(10)11-8(2,3)4/h6H,5H2,1-4H3/t6-,9?/m0/s1
InChIKeyVQLIJOWSVJKBFP-AADKRJSRSA-N
MW157.21 g/mol
LogP1.63
Rot. Bonds

About tert-butyl (2S)-2-methylaziridine-1-carboxylate

tert-butyl (2S)-2-methylaziridine-1-carboxylate (PubChem CID 14663573) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is tert-butyl (2S)-2-methylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methylaziridine-1-carboxylate
PubChem CID14663573
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nametert-butyl (2S)-2-methylaziridine-1-carboxylate
SMILESC[C@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO2/c1-6-5-9(6)7(10)11-8(2,3)4/h6H,5H2,1-4H3/t6-,9?/m0/s1
InChIKeyVQLIJOWSVJKBFP-AADKRJSRSA-N
XLogP1.63
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.63
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 (2S)-2-methylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methylaziridine-1-carboxylate (CID 14663573) is tert-butyl (2S)-2-methylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methylaziridine-1-carboxylate is C[C@H]1CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methylaziridine-1-carboxylate?
The InChIKey is VQLIJOWSVJKBFP-AADKRJSRSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6-5-9(6)7(10)11-8(2,3)4/h6H,5H2,1-4H3/t6-,9?/m0/s1.
What are the key properties of tert-butyl (2S)-2-methylaziridine-1-carboxylate?
tert-butyl (2S)-2-methylaziridine-1-carboxylate has a molecular weight of 157.21 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methylaziridine-1-carboxylate is sourced from PubChem (CID 14663573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).