tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate

C11H19NO3 — CID 11736015

IUPACtert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate
SMILESCCC[C@@H]1[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-5-6-8-9(7-13)12(8)10(14)15-11(2,3)4/h7-9H,5-6H2,1-4H3/t8-,9-,12?/m1/s1
InChIKeyBMUUBBBINOKESV-LSLJNABFSA-N
MW213.28 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate

tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate (PubChem CID 11736015) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate
PubChem CID11736015
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate
SMILESCCC[C@@H]1[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-5-6-8-9(7-13)12(8)10(14)15-11(2,3)4/h7-9H,5-6H2,1-4H3/t8-,9-,12?/m1/s1
InChIKeyBMUUBBBINOKESV-LSLJNABFSA-N
XLogP1.97
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.97
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,3R)-2-formyl-3-propylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate (CID 11736015) is tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate is CCC[C@@H]1[C@@H](C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate?
The InChIKey is BMUUBBBINOKESV-LSLJNABFSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-6-8-9(7-13)12(8)10(14)15-11(2,3)4/h7-9H,5-6H2,1-4H3/t8-,9-,12?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate?
tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate is sourced from PubChem (CID 11736015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).