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

C18H25Cl2NO6S — CID 87222385

IUPAC(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C18H25Cl2NO6S/c1-18(2,3)16-9-21(17(22)23)8-12(11-5-6-13(19)14(20)7-11)15(27-16)10-26-28(4,24)25/h5-7,12,15-16H,8-10H2,1-4H3,(H,22,23)/t12-,15-,16?/m0/s1
InChIKeySMXNTRHKDJVKTD-MUWBKCKESA-N
MW454.37 g/mol
LogP3.85
Rot. Bonds4

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

(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 87222385) has the molecular formula C18H25Cl2NO6S and a molecular weight of 454.37 g/mol. Its IUPAC name is (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID87222385
Molecular FormulaC18H25Cl2NO6S
Molecular Weight454.37 g/mol
Exact Mass453.08
IUPAC Name(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C18H25Cl2NO6S/c1-18(2,3)16-9-21(17(22)23)8-12(11-5-6-13(19)14(20)7-11)15(27-16)10-26-28(4,24)25/h5-7,12,15-16H,8-10H2,1-4H3,(H,22,23)/t12-,15-,16?/m0/s1
InChIKeySMXNTRHKDJVKTD-MUWBKCKESA-N
XLogP3.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid (CID 87222385) is (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](COS(C)(=O)=O)O1.
What is the InChIKey of (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is SMXNTRHKDJVKTD-MUWBKCKESA-N. The full InChI is InChI=1S/C18H25Cl2NO6S/c1-18(2,3)16-9-21(17(22)23)8-12(11-5-6-13(19)14(20)7-11)15(27-16)10-26-28(4,24)25/h5-7,12,15-16H,8-10H2,1-4H3,(H,22,23)/t12-,15-,16?/m0/s1.
What are the key properties of (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid?
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 454.37 g/mol, XLogP of 3.85, 4 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-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 87222385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).