tert-butyl 2-(chloromethyl)aziridine-1-carboxylate

C8H14ClNO2 — CID 170382164

IUPACtert-butyl 2-(chloromethyl)aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC1CCl
InChIInChI=1S/C8H14ClNO2/c1-8(2,3)12-7(11)10-5-6(10)4-9/h6H,4-5H2,1-3H3
InChIKeyAOJILQKOOGNGCI-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.84
Rot. Bonds1

About tert-butyl 2-(chloromethyl)aziridine-1-carboxylate

tert-butyl 2-(chloromethyl)aziridine-1-carboxylate (PubChem CID 170382164) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is tert-butyl 2-(chloromethyl)aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(chloromethyl)aziridine-1-carboxylate
PubChem CID170382164
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Nametert-butyl 2-(chloromethyl)aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC1CCl
InChIInChI=1S/C8H14ClNO2/c1-8(2,3)12-7(11)10-5-6(10)4-9/h6H,4-5H2,1-3H3
InChIKeyAOJILQKOOGNGCI-UHFFFAOYSA-N
XLogP1.84
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(chloromethyl)aziridine-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 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
CID 135078235
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(chloromethyl)aziridine-1-carboxylate?
The IUPAC name of tert-butyl 2-(chloromethyl)aziridine-1-carboxylate (CID 170382164) is tert-butyl 2-(chloromethyl)aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(chloromethyl)aziridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(chloromethyl)aziridine-1-carboxylate is CC(C)(C)OC(=O)N1CC1CCl.
What is the InChIKey of tert-butyl 2-(chloromethyl)aziridine-1-carboxylate?
The InChIKey is AOJILQKOOGNGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-8(2,3)12-7(11)10-5-6(10)4-9/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-(chloromethyl)aziridine-1-carboxylate?
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate has a molecular weight of 191.66 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethyl)aziridine-1-carboxylate is sourced from PubChem (CID 170382164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).