tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate

C18H25Cl2NO6S — CID 86663875

IUPACtert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(COS(C)(=O)=O)C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H25Cl2NO6S/c1-18(2,3)27-17(22)21-7-8-25-16(11-26-28(4,23)24)13(10-21)12-5-6-14(19)15(20)9-12/h5-6,9,13,16H,7-8,10-11H2,1-4H3
InChIKeyKHTNESDVSIDIRS-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate

tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 86663875) has the molecular formula C18H25Cl2NO6S and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
PubChem CID86663875
Molecular FormulaC18H25Cl2NO6S
Molecular Weight454.37 g/mol
Exact Mass453.08
IUPAC Nametert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(COS(C)(=O)=O)C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H25Cl2NO6S/c1-18(2,3)27-17(22)21-7-8-25-16(11-26-28(4,23)24)13(10-21)12-5-6-14(19)15(20)9-12/h5-6,9,13,16H,7-8,10-11H2,1-4H3
InChIKeyKHTNESDVSIDIRS-UHFFFAOYSA-N
XLogP3.69
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975633
tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 86663876
tert-butyl 6-(3,4-dichlorophenyl)-7-(3-ethoxy-3-oxopropyl)-1,4-oxazepane-4-carboxylate
CID 66976282
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66976684
tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 66975904
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
CID 66975748
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 87222385
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-(3-hydroxypenta-1,4-dien-3-yl)-1,4-oxazepane-4-carboxylate
CID 66976741
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975120
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate (CID 86663875) is tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(COS(C)(=O)=O)C(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is KHTNESDVSIDIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO6S/c1-18(2,3)27-17(22)21-7-8-25-16(11-26-28(4,23)24)13(10-21)12-5-6-14(19)15(20)9-12/h5-6,9,13,16H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 454.37 g/mol, XLogP of 3.69, 4 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-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 86663875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).