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

C8H13NO3 — CID 44556940

IUPACtert-butyl (2S)-2-formylaziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]1C=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(9)5-10/h5-6H,4H2,1-3H3/t6-,9?/m0/s1
InChIKeyQBPYTROGYKSHBW-AADKRJSRSA-N
MW171.20 g/mol
LogP0.80
Rot. Bonds1

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

tert-butyl (2S)-2-formylaziridine-1-carboxylate (PubChem CID 44556940) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is tert-butyl (2S)-2-formylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-formylaziridine-1-carboxylate
PubChem CID44556940
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nametert-butyl (2S)-2-formylaziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]1C=O
InChIInChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(9)5-10/h5-6H,4H2,1-3H3/t6-,9?/m0/s1
InChIKeyQBPYTROGYKSHBW-AADKRJSRSA-N
XLogP0.80
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2S)-2-formylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-formylaziridine-1-carboxylate (CID 44556940) is tert-butyl (2S)-2-formylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-formylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-formylaziridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H]1C=O.
What is the InChIKey of tert-butyl (2S)-2-formylaziridine-1-carboxylate?
The InChIKey is QBPYTROGYKSHBW-AADKRJSRSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(9)5-10/h5-6H,4H2,1-3H3/t6-,9?/m0/s1.
What are the key properties of tert-butyl (2S)-2-formylaziridine-1-carboxylate?
tert-butyl (2S)-2-formylaziridine-1-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-formylaziridine-1-carboxylate is sourced from PubChem (CID 44556940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).