tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate

C17H22Cl3NO3 — CID 86677811

IUPACtert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate
SMILESCOc1c(C(C)Cl)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22Cl3NO3/c1-9(18)11-6-12(19)14(20)13(15(11)23-5)10-7-21(8-10)16(22)24-17(2,3)4/h6,9-10H,7-8H2,1-5H3
InChIKeyFHYWJESBKROZJL-UHFFFAOYSA-N
MW394.73 g/mol
LogP5.64
Rot. Bonds3

About tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate

tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate (PubChem CID 86677811) has the molecular formula C17H22Cl3NO3 and a molecular weight of 394.73 g/mol. Its IUPAC name is tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate
PubChem CID86677811
Molecular FormulaC17H22Cl3NO3
Molecular Weight394.73 g/mol
Exact Mass393.07
IUPAC Nametert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate
SMILESCOc1c(C(C)Cl)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22Cl3NO3/c1-9(18)11-6-12(19)14(20)13(15(11)23-5)10-7-21(8-10)16(22)24-17(2,3)4/h6,9-10H,7-8H2,1-5H3
InChIKeyFHYWJESBKROZJL-UHFFFAOYSA-N
XLogP5.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc
CID 161425917
tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate
CID 166777054
tert-butyl 3-[5-(1-chloroethyl)-2-cyano-6-methoxy-3-methylphenyl]azetidine-1-carboxylate
CID 86677833
tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 90376677
tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate
CID 90375887
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid
CID 123789560
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate (CID 86677811) is tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate is COc1c(C(C)Cl)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate?
The InChIKey is FHYWJESBKROZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3NO3/c1-9(18)11-6-12(19)14(20)13(15(11)23-5)10-7-21(8-10)16(22)24-17(2,3)4/h6,9-10H,7-8H2,1-5H3.
What are the key properties of tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate?
tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate has a molecular weight of 394.73 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate is sourced from PubChem (CID 86677811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).