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

C17H23Cl2NO4 — CID 90376677

IUPACtert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate
SMILESCOc1c(CCO)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23Cl2NO4/c1-17(2,3)24-16(22)20-8-11(9-20)13-14(19)12(18)7-10(5-6-21)15(13)23-4/h7,11,21H,5-6,8-9H2,1-4H3
InChIKeyXYYKMLNDALJAAF-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.87
Rot. Bonds4

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

tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate (PubChem CID 90376677) has the molecular formula C17H23Cl2NO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate
PubChem CID90376677
Molecular FormulaC17H23Cl2NO4
Molecular Weight376.28 g/mol
Exact Mass375.10
IUPAC Nametert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate
SMILESCOc1c(CCO)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23Cl2NO4/c1-17(2,3)24-16(22)20-8-11(9-20)13-14(19)12(18)7-10(5-6-21)15(13)23-4/h7,11,21H,5-6,8-9H2,1-4H3
InChIKeyXYYKMLNDALJAAF-UHFFFAOYSA-N
XLogP3.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate
CID 90375887
tert-butyl 3-(5-acetyl-2,3-dichloro-6-methoxyphenyl)azetidine-1-carboxylate;zinc
CID 161425917
tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 86677811
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-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate
CID 140721343
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate (CID 90376677) is tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate is COc1c(CCO)cc(Cl)c(Cl)c1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate?
The InChIKey is XYYKMLNDALJAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO4/c1-17(2,3)24-16(22)20-8-11(9-20)13-14(19)12(18)7-10(5-6-21)15(13)23-4/h7,11,21H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate?
tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate has a molecular weight of 376.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate is sourced from PubChem (CID 90376677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).