tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate

C12H19NO4 — CID 71512781

IUPACtert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate
SMILESC=C[C@H]1[C@@H](COC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-6-9-10(7-16-8(2)14)13(9)11(15)17-12(3,4)5/h6,9-10H,1,7H2,2-5H3/t9-,10+,13?/m0/s1
InChIKeyZGPYBNKOPXLFFQ-RGPRDZHESA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds3

About tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate

tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate (PubChem CID 71512781) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate
PubChem CID71512781
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate
SMILESC=C[C@H]1[C@@H](COC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-6-9-10(7-16-8(2)14)13(9)11(15)17-12(3,4)5/h6,9-10H,1,7H2,2-5H3/t9-,10+,13?/m0/s1
InChIKeyZGPYBNKOPXLFFQ-RGPRDZHESA-N
XLogP1.72
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3S,4R,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 25053374
tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139825775
tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate
CID 12042087
tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate
CID 132546259
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 147412354
tert-butyl (2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]aziridine-1-carboxylate
CID 52951538
tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
CID 10971296
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate
CID 162413135
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate (CID 71512781) is tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate is C=C[C@H]1[C@@H](COC(C)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate?
The InChIKey is ZGPYBNKOPXLFFQ-RGPRDZHESA-N. The full InChI is InChI=1S/C12H19NO4/c1-6-9-10(7-16-8(2)14)13(9)11(15)17-12(3,4)5/h6,9-10H,1,7H2,2-5H3/t9-,10+,13?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate?
tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate is sourced from PubChem (CID 71512781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).