tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate

C17H22Cl2INO3 — CID 66976721

IUPACtert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CI)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H22Cl2INO3/c1-17(2,3)24-16(22)21-6-7-23-15(9-20)12(10-21)11-4-5-13(18)14(19)8-11/h4-5,8,12,15H,6-7,9-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyGMTKHMHRRSKTFM-SWLSCSKDSA-N
MW486.18 g/mol
LogP5.15
Rot. Bonds2

About tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66976721) has the molecular formula C17H22Cl2INO3 and a molecular weight of 486.18 g/mol. Its IUPAC name is tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
PubChem CID66976721
Molecular FormulaC17H22Cl2INO3
Molecular Weight486.18 g/mol
Exact Mass485.00
IUPAC Nametert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CI)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H22Cl2INO3/c1-17(2,3)24-16(22)21-6-7-23-15(9-20)12(10-21)11-4-5-13(18)14(19)8-11/h4-5,8,12,15H,6-7,9-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyGMTKHMHRRSKTFM-SWLSCSKDSA-N
XLogP5.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.18
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate (CID 66976721) is tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](CI)[C@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is GMTKHMHRRSKTFM-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H22Cl2INO3/c1-17(2,3)24-16(22)21-6-7-23-15(9-20)12(10-21)11-4-5-13(18)14(19)8-11/h4-5,8,12,15H,6-7,9-10H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 486.18 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66976721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).