tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate

C21H29Cl2NO6 — CID 66975633

IUPACtert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
SMILESCCOC(=O)COCC1OCCN(C(=O)OC(C)(C)C)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H29Cl2NO6/c1-5-28-19(25)13-27-12-18-15(14-6-7-16(22)17(23)10-14)11-24(8-9-29-18)20(26)30-21(2,3)4/h6-7,10,15,18H,5,8-9,11-13H2,1-4H3
InChIKeyIYKYYFJUBKAATD-UHFFFAOYSA-N
MW462.37 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate

tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 66975633) has the molecular formula C21H29Cl2NO6 and a molecular weight of 462.37 g/mol. Its IUPAC name is tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
PubChem CID66975633
Molecular FormulaC21H29Cl2NO6
Molecular Weight462.37 g/mol
Exact Mass461.14
IUPAC Nametert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
SMILESCCOC(=O)COCC1OCCN(C(=O)OC(C)(C)C)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H29Cl2NO6/c1-5-28-19(25)13-27-12-18-15(14-6-7-16(22)17(23)10-14)11-24(8-9-29-18)20(26)30-21(2,3)4/h6-7,10,15,18H,5,8-9,11-13H2,1-4H3
InChIKeyIYKYYFJUBKAATD-UHFFFAOYSA-N
XLogP4.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate (CID 66975633) is tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate is CCOC(=O)COCC1OCCN(C(=O)OC(C)(C)C)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is IYKYYFJUBKAATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2NO6/c1-5-28-19(25)13-27-12-18-15(14-6-7-16(22)17(23)10-14)11-24(8-9-29-18)20(26)30-21(2,3)4/h6-7,10,15,18H,5,8-9,11-13H2,1-4H3.
What are the key properties of tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate?
tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 462.37 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).