tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate

C18H25Cl2NO5 — CID 66975748

IUPACtert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]([C@@H](O)CO)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H25Cl2NO5/c1-18(2,3)26-17(24)21-6-7-25-16(15(23)10-22)12(9-21)11-4-5-13(19)14(20)8-11/h4-5,8,12,15-16,22-23H,6-7,9-10H2,1-3H3/t12-,15-,16+/m0/s1
InChIKeyCBFQDKJPUXIGQJ-VBNZEHGJSA-N
MW406.31 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate (PubChem CID 66975748) has the molecular formula C18H25Cl2NO5 and a molecular weight of 406.31 g/mol. Its IUPAC name is tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
PubChem CID66975748
Molecular FormulaC18H25Cl2NO5
Molecular Weight406.31 g/mol
Exact Mass405.11
IUPAC Nametert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H]([C@@H](O)CO)[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H25Cl2NO5/c1-18(2,3)26-17(24)21-6-7-25-16(15(23)10-22)12(9-21)11-4-5-13(19)14(20)8-11/h4-5,8,12,15-16,22-23H,6-7,9-10H2,1-3H3/t12-,15-,16+/m0/s1
InChIKeyCBFQDKJPUXIGQJ-VBNZEHGJSA-N
XLogP3.07
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 86663876
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-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875
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 6-(3,4-dichlorophenyl)-7-(3-ethoxy-3-oxopropyl)-1,4-oxazepane-4-carboxylate
CID 66976282
tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975633
tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 66975904
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid
CID 66975749
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975120
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate (CID 66975748) is tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H]([C@@H](O)CO)[C@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is CBFQDKJPUXIGQJ-VBNZEHGJSA-N. The full InChI is InChI=1S/C18H25Cl2NO5/c1-18(2,3)26-17(24)21-6-7-25-16(15(23)10-22)12(9-21)11-4-5-13(19)14(20)8-11/h4-5,8,12,15-16,22-23H,6-7,9-10H2,1-3H3/t12-,15-,16+/m0/s1.
What are the key properties of tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 406.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).