tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate

C10H18ClNO3 — CID 138987645

IUPACtert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate
SMILESCOC1(CCl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H18ClNO3/c1-9(2,3)15-8(13)12-6-10(5-11,7-12)14-4/h5-7H2,1-4H3
InChIKeyLJLSYZVOGZSSAM-UHFFFAOYSA-N
MW235.71 g/mol
LogP1.86
Rot. Bonds2

About tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate

tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate (PubChem CID 138987645) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate
PubChem CID138987645
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate
SMILESCOC1(CCl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H18ClNO3/c1-9(2,3)15-8(13)12-6-10(5-11,7-12)14-4/h5-7H2,1-4H3
InChIKeyLJLSYZVOGZSSAM-UHFFFAOYSA-N
XLogP1.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 51.86
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 tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate (CID 138987645) is tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate is COC1(CCl)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate?
The InChIKey is LJLSYZVOGZSSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-9(2,3)15-8(13)12-6-10(5-11,7-12)14-4/h5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate?
tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate has a molecular weight of 235.71 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate is sourced from PubChem (CID 138987645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).