tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate

C18H26ClNO4 — CID 90375887

IUPACtert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate
SMILESCOc1c(CCO)cc(Cl)c(C)c1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClNO4/c1-11-14(19)8-12(6-7-21)16(23-5)15(11)13-9-20(10-13)17(22)24-18(2,3)4/h8,13,21H,6-7,9-10H2,1-5H3
InChIKeyCNLPTMMFENCSID-UHFFFAOYSA-N
MW355.86 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate

tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate (PubChem CID 90375887) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate
PubChem CID90375887
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate
SMILESCOc1c(CCO)cc(Cl)c(C)c1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26ClNO4/c1-11-14(19)8-12(6-7-21)16(23-5)15(11)13-9-20(10-13)17(22)24-18(2,3)4/h8,13,21H,6-7,9-10H2,1-5H3
InChIKeyCNLPTMMFENCSID-UHFFFAOYSA-N
XLogP3.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 90376677
2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethanol
CID 89422261
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-[5-(1-chloroethyl)-2-cyano-6-methoxy-3-methylphenyl]azetidine-1-carboxylate
CID 86677833
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
CID 159708612
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-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate (CID 90375887) is tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate is COc1c(CCO)cc(Cl)c(C)c1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate?
The InChIKey is CNLPTMMFENCSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-11-14(19)8-12(6-7-21)16(23-5)15(11)13-9-20(10-13)17(22)24-18(2,3)4/h8,13,21H,6-7,9-10H2,1-5H3.
What are the key properties of tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate?
tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate has a molecular weight of 355.86 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-chloro-3-(2-hydroxyethyl)-2-methoxy-6-methylphenyl]azetidine-1-carboxylate is sourced from PubChem (CID 90375887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).