ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate

C7H11Cl2NO2 — CID 10703732

IUPACethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(Cl)(CCl)C1
InChIInChI=1S/C7H11Cl2NO2/c1-2-12-6(11)10-4-7(9,3-8)5-10/h2-5H2,1H3
InChIKeyBMUZXEOBQBTTSE-UHFFFAOYSA-N
MW212.08 g/mol
LogP1.67
Rot. Bonds2

About ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate

ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate (PubChem CID 10703732) has the molecular formula C7H11Cl2NO2 and a molecular weight of 212.08 g/mol. Its IUPAC name is ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate
PubChem CID10703732
Molecular FormulaC7H11Cl2NO2
Molecular Weight212.08 g/mol
Exact Mass211.02
IUPAC Nameethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate
SMILESCCOC(=O)N1CC(Cl)(CCl)C1
InChIInChI=1S/C7H11Cl2NO2/c1-2-12-6(11)10-4-7(9,3-8)5-10/h2-5H2,1H3
InChIKeyBMUZXEOBQBTTSE-UHFFFAOYSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl pyrrolidine-1-carboxylate;methanol
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ethyl 3,3-difluoropiperidine-1-carboxylate
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ethyl 4-aminopiperazine-1-carboxylate;dihydrochloride
CID 133054505
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
CID 58731641
CID 58731641
ethyl 3-chloro-1-(2-methylbutan-2-yl)azetidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate?
The IUPAC name of ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate (CID 10703732) is ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate.
What is the SMILES notation for ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate?
The canonical SMILES for ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate is CCOC(=O)N1CC(Cl)(CCl)C1.
What is the InChIKey of ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate?
The InChIKey is BMUZXEOBQBTTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl2NO2/c1-2-12-6(11)10-4-7(9,3-8)5-10/h2-5H2,1H3.
What are the key properties of ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate?
ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate has a molecular weight of 212.08 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-3-(chloromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 10703732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).