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

C18H23Cl2NO3 — CID 66974991

IUPACtert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate
SMILESC=C[C@@H]1OCCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2NO3/c1-5-16-13(12-6-7-14(19)15(20)10-12)11-21(8-9-23-16)17(22)24-18(2,3)4/h5-7,10,13,16H,1,8-9,11H2,2-4H3/t13-,16-/m0/s1
InChIKeyXHHWBGIMRXAYSV-BBRMVZONSA-N
MW372.29 g/mol
LogP4.90
Rot. Bonds2

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

tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate (PubChem CID 66974991) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate
PubChem CID66974991
Molecular FormulaC18H23Cl2NO3
Molecular Weight372.29 g/mol
Exact Mass371.11
IUPAC Nametert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate
SMILESC=C[C@@H]1OCCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2NO3/c1-5-16-13(12-6-7-14(19)15(20)10-12)11-21(8-9-23-16)17(22)24-18(2,3)4/h5-7,10,13,16H,1,8-9,11H2,2-4H3/t13-,16-/m0/s1
InChIKeyXHHWBGIMRXAYSV-BBRMVZONSA-N
XLogP4.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethenyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate (CID 66974991) is tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate is C=C[C@@H]1OCCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate?
The InChIKey is XHHWBGIMRXAYSV-BBRMVZONSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-5-16-13(12-6-7-14(19)15(20)10-12)11-21(8-9-23-16)17(22)24-18(2,3)4/h5-7,10,13,16H,1,8-9,11H2,2-4H3/t13-,16-/m0/s1.
What are the key properties of tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 4.90, 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-ethenyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66974991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).