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

C14H15Cl2NO3 — CID 59842449

IUPACethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate
SMILESCCOC(=O)C1(CCl)CN(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C14H15Cl2NO3/c1-2-20-13(19)14(7-15)8-17(9-14)12(18)10-4-3-5-11(16)6-10/h3-6H,2,7-9H2,1H3
InChIKeyHWLPQARUBNPSRU-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.58
Rot. Bonds4

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

ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate (PubChem CID 59842449) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate
PubChem CID59842449
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Nameethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate
SMILESCCOC(=O)C1(CCl)CN(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C14H15Cl2NO3/c1-2-20-13(19)14(7-15)8-17(9-14)12(18)10-4-3-5-11(16)6-10/h3-6H,2,7-9H2,1H3
InChIKeyHWLPQARUBNPSRU-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate (CID 59842449) is ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate is CCOC(=O)C1(CCl)CN(C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate?
The InChIKey is HWLPQARUBNPSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-2-20-13(19)14(7-15)8-17(9-14)12(18)10-4-3-5-11(16)6-10/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate?
ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chlorobenzoyl)-3-(chloromethyl)azetidine-3-carboxylate is sourced from PubChem (CID 59842449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).