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

C17H21Cl2NO4Zn — CID 161425917

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 Nametert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc
PubChem CID161425917
Molecular FormulaC17H21Cl2NO4Zn
Molecular Weight439.65 g/mol
Exact Mass437.01
IUPAC Nametert-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
XLogP4.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 86677811
tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 90376677
1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone
CID 89422199
tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate
CID 90375887
tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate
CID 166777054
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-[5-(1-chloroethyl)-2-cyano-6-methoxy-3-methylphenyl]azetidine-1-carboxylate
CID 86677833
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidine-1-carboxylate
CID 175975278
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
1-[3-(azetidin-3-yl)-5-chloro-4-fluoro-2-methoxyphenyl]ethanone
CID 89422104

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).