tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate

C17H22BrClO3 — CID 67957957

IUPACtert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate
SMILESCOC(c1ccc(Cl)c(Br)c1)C1(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C17H22BrClO3/c1-16(2,3)22-15(20)17(8-5-9-17)14(21-4)11-6-7-13(19)12(18)10-11/h6-7,10,14H,5,8-9H2,1-4H3
InChIKeyYDSDJQJZFGRNOM-UHFFFAOYSA-N
MW389.72 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate

tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate (PubChem CID 67957957) has the molecular formula C17H22BrClO3 and a molecular weight of 389.72 g/mol. Its IUPAC name is tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate
PubChem CID67957957
Molecular FormulaC17H22BrClO3
Molecular Weight389.72 g/mol
Exact Mass388.04
IUPAC Nametert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate
SMILESCOC(c1ccc(Cl)c(Br)c1)C1(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C17H22BrClO3/c1-16(2,3)22-15(20)17(8-5-9-17)14(21-4)11-6-7-13(19)12(18)10-11/h6-7,10,14H,5,8-9H2,1-4H3
InChIKeyYDSDJQJZFGRNOM-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.72
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate (CID 67957957) is tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate is COC(c1ccc(Cl)c(Br)c1)C1(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate?
The InChIKey is YDSDJQJZFGRNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClO3/c1-16(2,3)22-15(20)17(8-5-9-17)14(21-4)11-6-7-13(19)12(18)10-11/h6-7,10,14H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate?
tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate has a molecular weight of 389.72 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3-bromo-4-chlorophenyl)-methoxymethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 67957957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).