Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc

Name: Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₁Cl₂NO₄Zn — CID 161425917

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc

SMILESCOc1c(C(C)=O)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1.[Zn]

InChIInChI=1S/C17H21Cl2NO4.Zn/c1-9(21)11-6-12(18)14(19)13(15(11)23-5)10-7-20(8-10)16(22)24-17(2,3)4;/h6,10H,7-8H2,1-5H3;

InChIKeyVXIXFQCFAZJKHY-UHFFFAOYSA-N

MW439.65 g/mol

LogP4.54

Rot. Bonds3

About Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc

Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc (PubChem CID 161425917) has the molecular formula C₁₇H₂₁Cl₂NO₄Zn and a molecular weight of 439.65 g/mol. Its IUPAC name is tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc.

Molecular Properties

Compound Name	Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc
PubChem CID	161425917
Molecular Formula	C₁₇H₂₁Cl₂NO₄Zn
Molecular Weight	439.65 g/mol
Exact Mass	437.01
IUPAC Name	tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc
SMILES	COc1c(C(C)=O)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1.[Zn]
InChI	InChI=1S/C17H21Cl2NO4.Zn/c1-9(21)11-6-12(18)14(19)13(15(11)23-5)10-7-20(8-10)16(22)24-17(2,3)4;/h6,10H,7-8H2,1-5H3;
InChIKey	VXIXFQCFAZJKHY-UHFFFAOYSA-N
XLogP	4.54
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc?

The IUPAC name of Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc (CID 161425917) is tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc.

What is the SMILES notation for Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc?

The canonical SMILES for Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc is COc1c(C(C)=O)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1.[Zn].

What is the InChIKey of Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc?

The InChIKey is VXIXFQCFAZJKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO4.Zn/c1-9(21)11-6-12(18)14(19)13(15(11)23-5)10-7-20(8-10)16(22)24-17(2,3)4;/h6,10H,7-8H2,1-5H3;.

What are the key properties of Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc?

Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc has a molecular weight of 439.65 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc is sourced from PubChem (CID 161425917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 161425917 — identifiers, structure, computed properties (public domain)

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