methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate

C9H11Cl2NO5 — CID 135393635

IUPACmethyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)CCN1C(=O)C(Cl)(Cl)C1C(=O)OC
InChIInChI=1S/C9H11Cl2NO5/c1-16-5(13)3-4-12-6(7(14)17-2)9(10,11)8(12)15/h6H,3-4H2,1-2H3
InChIKeyJJVDMMKUDMNYNA-UHFFFAOYSA-N
MW284.09 g/mol
LogP0.11
Rot. Bonds4

About methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate

methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate (PubChem CID 135393635) has the molecular formula C9H11Cl2NO5 and a molecular weight of 284.09 g/mol. Its IUPAC name is methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate
PubChem CID135393635
Molecular FormulaC9H11Cl2NO5
Molecular Weight284.09 g/mol
Exact Mass283.00
IUPAC Namemethyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)CCN1C(=O)C(Cl)(Cl)C1C(=O)OC
InChIInChI=1S/C9H11Cl2NO5/c1-16-5(13)3-4-12-6(7(14)17-2)9(10,11)8(12)15/h6H,3-4H2,1-2H3
InChIKeyJJVDMMKUDMNYNA-UHFFFAOYSA-N
XLogP0.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate (CID 135393635) is methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate is COC(=O)CCN1C(=O)C(Cl)(Cl)C1C(=O)OC.
What is the InChIKey of methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate?
The InChIKey is JJVDMMKUDMNYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO5/c1-16-5(13)3-4-12-6(7(14)17-2)9(10,11)8(12)15/h6H,3-4H2,1-2H3.
What are the key properties of methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate?
methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate has a molecular weight of 284.09 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dichloro-1-(3-methoxy-3-oxopropyl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 135393635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).