tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate

C17H18BrNO5 — CID 118957975

IUPACtert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)O[C@@]2(CCc3cc(Br)ccc32)C1=O
InChIInChI=1S/C17H18BrNO5/c1-16(2,3)23-13(20)9-19-14(21)17(24-15(19)22)7-6-10-8-11(18)4-5-12(10)17/h4-5,8H,6-7,9H2,1-3H3/t17-/m1/s1
InChIKeyXGSXBHKQSSHLCG-QGZVFWFLSA-N
MW396.24 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate

tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate (PubChem CID 118957975) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
PubChem CID118957975
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Nametert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)O[C@@]2(CCc3cc(Br)ccc32)C1=O
InChIInChI=1S/C17H18BrNO5/c1-16(2,3)23-13(20)9-19-14(21)17(24-15(19)22)7-6-10-8-11(18)4-5-12(10)17/h4-5,8H,6-7,9H2,1-3H3/t17-/m1/s1
InChIKeyXGSXBHKQSSHLCG-QGZVFWFLSA-N
XLogP2.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate (CID 118957975) is tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)O[C@@]2(CCc3cc(Br)ccc32)C1=O.
What is the InChIKey of tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
The InChIKey is XGSXBHKQSSHLCG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-16(2,3)23-13(20)9-19-14(21)17(24-15(19)22)7-6-10-8-11(18)4-5-12(10)17/h4-5,8H,6-7,9H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate has a molecular weight of 396.24 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-6-bromo-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate is sourced from PubChem (CID 118957975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).