tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H27NO8 — CID 134947916

IUPACtert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C1=CC2C(=O)OC1CC2C(=O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO8/c1-19(2,3)29-18(25)21-13(9-27-20(21,4)5)15(22)10-8-14-12(16(23)26-6)7-11(10)17(24)28-14/h7,10-11,13-14H,8-9H2,1-6H3/t10?,11?,13-,14?/m1/s1
InChIKeyGBNRWYSHRMUHGU-NYFJODQOSA-N
MW409.44 g/mol
LogP1.59
Rot. Bonds3

About tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134947916) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134947916
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Nametert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C1=CC2C(=O)OC1CC2C(=O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO8/c1-19(2,3)29-18(25)21-13(9-27-20(21,4)5)15(22)10-8-14-12(16(23)26-6)7-11(10)17(24)28-14/h7,10-11,13-14H,8-9H2,1-6H3/t10?,11?,13-,14?/m1/s1
InChIKeyGBNRWYSHRMUHGU-NYFJODQOSA-N
XLogP1.59
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134947916) is tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)C1=CC2C(=O)OC1CC2C(=O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GBNRWYSHRMUHGU-NYFJODQOSA-N. The full InChI is InChI=1S/C20H27NO8/c1-19(2,3)29-18(25)21-13(9-27-20(21,4)5)15(22)10-8-14-12(16(23)26-6)7-11(10)17(24)28-14/h7,10-11,13-14H,8-9H2,1-6H3/t10?,11?,13-,14?/m1/s1.
What are the key properties of tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134947916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).