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

C17H23Cl2NO4 — CID 66974996

IUPACtert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CO)[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H23Cl2NO4/c1-17(2,3)24-16(22)20-6-7-23-15(10-21)12(9-20)11-4-5-13(18)14(19)8-11/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyBFDMOKUFWOFRLZ-IUODEOHRSA-N
MW376.28 g/mol
LogP3.71
Rot. Bonds2

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

tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66974996) has the molecular formula C17H23Cl2NO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
PubChem CID66974996
Molecular FormulaC17H23Cl2NO4
Molecular Weight376.28 g/mol
Exact Mass375.10
IUPAC Nametert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CO)[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H23Cl2NO4/c1-17(2,3)24-16(22)20-6-7-23-15(10-21)12(9-20)11-4-5-13(18)14(19)8-11/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyBFDMOKUFWOFRLZ-IUODEOHRSA-N
XLogP3.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate (CID 66974996) is tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](CO)[C@@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is BFDMOKUFWOFRLZ-IUODEOHRSA-N. The full InChI is InChI=1S/C17H23Cl2NO4/c1-17(2,3)24-16(22)20-6-7-23-15(10-21)12(9-20)11-4-5-13(18)14(19)8-11/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 376.28 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7S)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66974996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).