tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate

C18H26ClFN2O6S — CID 66975976

IUPACtert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@](O)(CNS(C)(=O)=O)C1
InChIInChI=1S/C18H26ClFN2O6S/c1-17(2,3)28-16(23)22-7-8-27-15(12-5-6-13(19)14(20)9-12)18(24,11-22)10-21-29(4,25)26/h5-6,9,15,21,24H,7-8,10-11H2,1-4H3/t15-,18-/m0/s1
InChIKeyRUYBKXGNLRFADE-YJBOKZPZSA-N
MW452.93 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66975976) has the molecular formula C18H26ClFN2O6S and a molecular weight of 452.93 g/mol. Its IUPAC name is tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate
PubChem CID66975976
Molecular FormulaC18H26ClFN2O6S
Molecular Weight452.93 g/mol
Exact Mass452.12
IUPAC Nametert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@](O)(CNS(C)(=O)=O)C1
InChIInChI=1S/C18H26ClFN2O6S/c1-17(2,3)28-16(23)22-7-8-27-15(12-5-6-13(19)14(20)9-12)18(24,11-22)10-21-29(4,25)26/h5-6,9,15,21,24H,7-8,10-11H2,1-4H3/t15-,18-/m0/s1
InChIKeyRUYBKXGNLRFADE-YJBOKZPZSA-N
XLogP2.07
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate (CID 66975976) is tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@](O)(CNS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is RUYBKXGNLRFADE-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H26ClFN2O6S/c1-17(2,3)28-16(23)22-7-8-27-15(12-5-6-13(19)14(20)9-12)18(24,11-22)10-21-29(4,25)26/h5-6,9,15,21,24H,7-8,10-11H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 452.93 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-7-(4-chloro-3-fluorophenyl)-6-hydroxy-6-(methanesulfonamidomethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).