(6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid

C22H29Cl2NO6 — CID 66976293

IUPAC(6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid
SMILESCCOC(=O)CC(=O)C[C@@H]1CN(C(=O)O)CC(C(C)(C)C)O[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H29Cl2NO6/c1-5-30-19(27)10-15(26)8-14-11-25(21(28)29)12-18(22(2,3)4)31-20(14)13-6-7-16(23)17(24)9-13/h6-7,9,14,18,20H,5,8,10-12H2,1-4H3,(H,28,29)/t14-,18?,20+/m1/s1
InChIKeyWDQASNFDPQSVSG-IJQBRSJXSA-N
MW474.38 g/mol
LogP4.99
Rot. Bonds6

About (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid

(6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66976293) has the molecular formula C22H29Cl2NO6 and a molecular weight of 474.38 g/mol. Its IUPAC name is (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66976293
Molecular FormulaC22H29Cl2NO6
Molecular Weight474.38 g/mol
Exact Mass473.14
IUPAC Name(6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid
SMILESCCOC(=O)CC(=O)C[C@@H]1CN(C(=O)O)CC(C(C)(C)C)O[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H29Cl2NO6/c1-5-30-19(27)10-15(26)8-14-11-25(21(28)29)12-18(22(2,3)4)31-20(14)13-6-7-16(23)17(24)9-13/h6-7,9,14,18,20H,5,8,10-12H2,1-4H3,(H,28,29)/t14-,18?,20+/m1/s1
InChIKeyWDQASNFDPQSVSG-IJQBRSJXSA-N
XLogP4.99
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid (CID 66976293) is (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid is CCOC(=O)CC(=O)C[C@@H]1CN(C(=O)O)CC(C(C)(C)C)O[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is WDQASNFDPQSVSG-IJQBRSJXSA-N. The full InChI is InChI=1S/C22H29Cl2NO6/c1-5-30-19(27)10-15(26)8-14-11-25(21(28)29)12-18(22(2,3)4)31-20(14)13-6-7-16(23)17(24)9-13/h6-7,9,14,18,20H,5,8,10-12H2,1-4H3,(H,28,29)/t14-,18?,20+/m1/s1.
What are the key properties of (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid?
(6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 474.38 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66976293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).