tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate

C20H28Cl2N2O5 — CID 66976684

IUPACtert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCOCC(=O)NC[C@@H]1OCCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H28Cl2N2O5/c1-20(2,3)29-19(26)24-7-8-28-17(10-23-18(25)12-27-4)14(11-24)13-5-6-15(21)16(22)9-13/h5-6,9,14,17H,7-8,10-12H2,1-4H3,(H,23,25)/t14-,17-/m0/s1
InChIKeyQUZROEFIECXGHK-YOEHRIQHSA-N
MW447.36 g/mol
LogP3.48
Rot. Bonds5

About tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 66976684) has the molecular formula C20H28Cl2N2O5 and a molecular weight of 447.36 g/mol. Its IUPAC name is tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID66976684
Molecular FormulaC20H28Cl2N2O5
Molecular Weight447.36 g/mol
Exact Mass446.14
IUPAC Nametert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCOCC(=O)NC[C@@H]1OCCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H28Cl2N2O5/c1-20(2,3)29-19(26)24-7-8-28-17(10-23-18(25)12-27-4)14(11-24)13-5-6-15(21)16(22)9-13/h5-6,9,14,17H,7-8,10-12H2,1-4H3,(H,23,25)/t14-,17-/m0/s1
InChIKeyQUZROEFIECXGHK-YOEHRIQHSA-N
XLogP3.48
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-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 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875
tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975633
tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 86663876
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-(3-ethoxy-3-oxopropyl)-1,4-oxazepane-4-carboxylate
CID 66976282
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
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid
CID 66975894
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,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate (CID 66976684) is tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate is COCC(=O)NC[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,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is QUZROEFIECXGHK-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H28Cl2N2O5/c1-20(2,3)29-19(26)24-7-8-28-17(10-23-18(25)12-27-4)14(11-24)13-5-6-15(21)16(22)9-13/h5-6,9,14,17H,7-8,10-12H2,1-4H3,(H,23,25)/t14-,17-/m0/s1.
What are the key properties of tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 447.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 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-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66976684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).