tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate

C18H22Cl2F3NO4 — CID 66975536

IUPACtert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](C(O)C(F)(F)F)C1
InChIInChI=1S/C18H22Cl2F3NO4/c1-17(2,3)28-16(26)24-6-7-27-14(10-4-5-12(19)13(20)8-10)11(9-24)15(25)18(21,22)23/h4-5,8,11,14-15,25H,6-7,9H2,1-3H3/t11-,14+,15?/m1/s1
InChIKeyUDFMURRKRSOWRW-IFVPNFOKSA-N
MW444.28 g/mol
LogP4.84
Rot. Bonds2

About tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate

tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66975536) has the molecular formula C18H22Cl2F3NO4 and a molecular weight of 444.28 g/mol. Its IUPAC name is tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate
PubChem CID66975536
Molecular FormulaC18H22Cl2F3NO4
Molecular Weight444.28 g/mol
Exact Mass443.09
IUPAC Nametert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](C(O)C(F)(F)F)C1
InChIInChI=1S/C18H22Cl2F3NO4/c1-17(2,3)28-16(26)24-6-7-27-14(10-4-5-12(19)13(20)8-10)11(9-24)15(25)18(21,22)23/h4-5,8,11,14-15,25H,6-7,9H2,1-3H3/t11-,14+,15?/m1/s1
InChIKeyUDFMURRKRSOWRW-IFVPNFOKSA-N
XLogP4.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate (CID 66975536) is tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](C(O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is UDFMURRKRSOWRW-IFVPNFOKSA-N. The full InChI is InChI=1S/C18H22Cl2F3NO4/c1-17(2,3)28-16(26)24-6-7-27-14(10-4-5-12(19)13(20)8-10)11(9-24)15(25)18(21,22)23/h4-5,8,11,14-15,25H,6-7,9H2,1-3H3/t11-,14+,15?/m1/s1.
What are the key properties of tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 444.28 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).