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

C19H25Cl2NO4S — CID 86663876

IUPACtert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)SC[C@H]1OCCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H25Cl2NO4S/c1-12(23)27-11-17-14(13-5-6-15(20)16(21)9-13)10-22(7-8-25-17)18(24)26-19(2,3)4/h5-6,9,14,17H,7-8,10-11H2,1-4H3/t14-,17+/m0/s1
InChIKeyATUGJAZJYDVLIB-WMLDXEAASA-N
MW434.39 g/mol
LogP4.99
Rot. Bonds3

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

tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 86663876) has the molecular formula C19H25Cl2NO4S and a molecular weight of 434.39 g/mol. Its IUPAC name is tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
PubChem CID86663876
Molecular FormulaC19H25Cl2NO4S
Molecular Weight434.39 g/mol
Exact Mass433.09
IUPAC Nametert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)SC[C@H]1OCCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H25Cl2NO4S/c1-12(23)27-11-17-14(13-5-6-15(20)16(21)9-13)10-22(7-8-25-17)18(24)26-19(2,3)4/h5-6,9,14,17H,7-8,10-11H2,1-4H3/t14-,17+/m0/s1
InChIKeyATUGJAZJYDVLIB-WMLDXEAASA-N
XLogP4.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 66975904
tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875
tert-butyl 6-(3,4-dichlorophenyl)-7-(3-ethoxy-3-oxopropyl)-1,4-oxazepane-4-carboxylate
CID 66976282
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66976684
tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975633
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
CID 66975748
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-(3-hydroxypenta-1,4-dien-3-yl)-1,4-oxazepane-4-carboxylate
CID 66976741
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate
CID 67123288
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate (CID 86663876) is tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate is CC(=O)SC[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)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is ATUGJAZJYDVLIB-WMLDXEAASA-N. The full InChI is InChI=1S/C19H25Cl2NO4S/c1-12(23)27-11-17-14(13-5-6-15(20)16(21)9-13)10-22(7-8-25-17)18(24)26-19(2,3)4/h5-6,9,14,17H,7-8,10-11H2,1-4H3/t14-,17+/m0/s1.
What are the key properties of tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 434.39 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 86663876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).