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

C9H15NO3 — CID 125477207

IUPACtert-butyl (2S)-2-acetylaziridine-1-carboxylate
SMILESCC(=O)[C@@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-6(11)7-5-10(7)8(12)13-9(2,3)4/h7H,5H2,1-4H3/t7-,10?/m0/s1
InChIKeyYQTPABYZZPWSGM-BYDSUWOYSA-N
MW185.22 g/mol
LogP1.19
Rot. Bonds1

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

tert-butyl (2S)-2-acetylaziridine-1-carboxylate (PubChem CID 125477207) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetylaziridine-1-carboxylate
PubChem CID125477207
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl (2S)-2-acetylaziridine-1-carboxylate
SMILESCC(=O)[C@@H]1CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-6(11)7-5-10(7)8(12)13-9(2,3)4/h7H,5H2,1-4H3/t7-,10?/m0/s1
InChIKeyYQTPABYZZPWSGM-BYDSUWOYSA-N
XLogP1.19
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-acetylaziridine-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

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
tert-butyl 2-acetyl-5-hydroxypiperidine-1-carboxylate
CID 160765537
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 139024027
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-acetylaziridine-1-carboxylate (CID 125477207) is tert-butyl (2S)-2-acetylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-acetylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-acetylaziridine-1-carboxylate is CC(=O)[C@@H]1CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-acetylaziridine-1-carboxylate?
The InChIKey is YQTPABYZZPWSGM-BYDSUWOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6(11)7-5-10(7)8(12)13-9(2,3)4/h7H,5H2,1-4H3/t7-,10?/m0/s1.
What are the key properties of tert-butyl (2S)-2-acetylaziridine-1-carboxylate?
tert-butyl (2S)-2-acetylaziridine-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.19, 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-acetylaziridine-1-carboxylate is sourced from PubChem (CID 125477207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).